Details of the Drug

General Information of Drug (ID: DMBVYDI)

Drug Name
Benzyl alcohol
Synonyms Ulesfia (TN)
Indication
Disease Entry ICD 11 Status REF
Head and body lice 1G00.0 Approved [1]
Pruritus EC90 Investigative [2]
Affected Organisms
Head lice
ATC Code
P03AX06: Benzyl alcohol
P03AX: Other ectoparasiticides, incl. scabicides
P03A: ECTOPARASITICIDES, INCL. SCABICIDES
P03: ECTOPARASITICIDES, INCL. SCABICIDES, INSECTICIDES AND REPELLENTS
P: ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 108.14
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C7H8O
IUPAC Name
phenylmethanol
Canonical SMILES
C1=CC=C(C=C1)CO
InChI
InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKey
WVDDGKGOMKODPV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
244
ChEBI ID
CHEBI:17987
CAS Number
100-51-6
UNII
LKG8494WBH
DrugBank ID
DB06770
TTD ID
D05OIS
INTEDE ID
DR0200
ACDINA ID
D00874
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 2E1 (CYP2E1) DEVDYN7 CP2E1_HUMAN Substrate [3]
Cytochrome P450 2D6 (CYP2D6) DECB0K3 CP2D6_HUMAN Substrate [4]
Cytochrome P450 1A2 (CYP1A2) DEJGDUW CP1A2_HUMAN Substrate [5]
Cytochrome P450 2C8 (CYP2C8) DES5XRU CP2C8_HUMAN Substrate [5]
Sulfotransferase 1A1 (SULT1A1) DEYWLRK ST1A1_HUMAN Substrate [6]
Sulfotransferase 1B1 (SULT1B1) DED5UR3 ST1B1_HUMAN Substrate [6]
Sulfotransferase 1A2 (SULT1A2) DERUZL7 ST1A2_HUMAN Substrate [6]
Aldehyde dehydrogenase 2 (ALDH2) DEWYTJB ALDH2_HUMAN Substrate [7]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Aldo-keto reductase family 1 member B1 (AKR1B1) OTRX72TH ALDR_HUMAN Biotransformations [8]
Cytochrome P450 2A6 (CYP2A6) OT52TWG3 CP2A6_HUMAN Biotransformations [9]
Interleukin-1 alpha (IL1A) OTPSGILV IL1A_HUMAN Gene/Protein Processing [10]
Leukemia inhibitory factor (LIF) OTO46S5S LIF_HUMAN Gene/Protein Processing [10]
Sulfotransferase 1A1 (SULT1A1) OT0K7JIE ST1A1_HUMAN Biotransformations [6]
Sulfotransferase 1A2 (SULT1A2) OT7EJ6LQ ST1A2_HUMAN Biotransformations [6]
Sulfotransferase 1A3 (SULT1A4) OTHJ8WWV ST1A3_HUMAN Biotransformations [6]
Sulfotransferase 1B1 (SULT1B1) OTH0RQYA ST1B1_HUMAN Biotransformations [6]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Drug Inactive Ingredient(s) (DIG) and Formulation(s) of This Drug

DIG
DIG Name DIG ID PubChem CID Functional Classification
Acrylic acid E00132 6581 Other agent
Trolamine E00151 7618 Alkalizing agent; Emulsifying agent
Polysorbate 80 E00665 Not Available Dispersing agent; Emollient; Emulsifying agent; Plasticizing agent; Solubilizing agent; Surfactant; Suspending agent
Sorbitan monooleate E00503 9920342 Dispersing agent; Emulsifying agent; Solubilizing agent; Surfactant; Suspending agent; Vaccine adjuvant
Water E00035 962 Solvent
Pharmaceutical Formulation
Formulation Name Drug Dosage Dosage Form Route
Benzyl Alcohol 5% lotion 5% Lotion Topical
Jump to Detail Pharmaceutical Formulation Page of This Drug

References

1 Hughes B: 2009 FDA drug approvals. Nat Rev Drug Discov. 2010 Feb;9(2):89-92.
2 Benzyl alcohol FDA Label
3 The metabolic rate constants and specific activity of human and rat hepatic cytochrome P-450 2E1 toward toluene and chloroform. J Toxicol Environ Health A. 2004 Apr 9;67(7):537-53.
4 Mechanism of cytochrome P4503A4- and 2D6-catalyzed dehydrogenation of ezlopitant as probed with isotope effects using five deuterated analogs. Drug Metab Dispos. 2001 Dec;29(12):1599-607.
5 Cytochrome P450 isozymes responsible for the metabolism of toluene and styrene in human liver microsomes. Xenobiotica. 1997 Jul;27(7):657-65.
6 Sulfation of benzyl alcohol by the human cytosolic sulfotransferases (SULTs): a systematic analysis. J Appl Toxicol. 2016 Sep;36(9):1090-4.
7 Effects of ALDH2, CYP1A1, and CYP2E1 genetic polymorphisms and smoking and drinking habits on toluene metabolism in humans. Toxicol Appl Pharmacol. 1995 Aug;133(2):295-304.
8 WY 14,643 inhibits human aldose reductase activity. J Enzyme Inhib Med Chem. 2006 Oct;21(5):569-73.
9 Metabolism of N-nitrosobenzylmethylamine by human cytochrome P-450 enzymes. J Toxicol Environ Health A. 1999 Dec 10;58(7):397-411.
10 A comparative study of leukaemia inhibitory factor and interleukin-1alpha intracellular content in a human keratinocyte cell line after exposure to cosmetic fragrances and sodium dodecyl sulphate. Toxicol Lett. 2010 Feb 1;192(2):101-7. doi: 10.1016/j.toxlet.2009.10.013. Epub 2009 Oct 28.