Details of the Drug

General Information of Drug (ID: DMCTUAD)

Drug Name
Phenolsulfonphthalein
Synonyms
3,3-Bis(4-hydroxyphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide; 4,4'-(3H-2,1-Benzoxathiol-3-ylidene)diphenol S,S-dioxide; BRN 0326470; EINECS 205-609-7; Fenolipuna; I6G9Y0J1OJ; MFCD00003552; NSC 10459; NSC10459; PHENOL RED; PSP; PSP (indicator); Phenol Red, ACS reagent; Phenol red; Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis-; Phenolred; Phenolsulfonephthalein; Phenolsulphonphthalein; Phenosulfophthalein; Sulfonphthal; Sulphental; Sulphonthal; UNII-I6G9Y0J1OJ; phenolsulfonphthalein
ATC Code
V04CH03: Phenolsulfonphthalein
V04CH: Tests for renal function and ureteral injuries
V04C: OTHER DIAGNOSTIC AGENTS
V04: DIAGNOSTIC AGENTS
V: VARIOUS
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 354.376
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C19H14O5S
IUPAC Name
4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
Canonical SMILES
C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O
InChI
InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H
InChIKey
BELBBZDIHDAJOR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4766
ChEBI ID
CHEMBL31991
CAS Number
143-74-8
UNII
I6G9Y0J1OJ
DrugBank ID
DB13212
VARIDT ID
DR01234
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Organic anion transporter 3 (SLC22A8) DTVP67E S22A8_HUMAN Substrate [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
POU domain, class 5, transcription factor 1 (POU5F1) OTDHHN7O PO5F1_HUMAN Gene/Protein Processing [2]
UDP-glucuronosyltransferase 2B15 OTABTFU2 UDB15_HUMAN Biotransformations [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Expression levels of renal organic anion transporters (OATs) and their correlation with anionic drug excretion in patients with renal diseases. Pharm Res. 2004 Jan;21(1):61-7.
2 Metformin represses self-renewal of the human breast carcinoma stem cells via inhibition of estrogen receptor-mediated OCT4 expression. PLoS One. 2011;6(11):e28068. doi: 10.1371/journal.pone.0028068. Epub 2011 Nov 23.
3 Characterization of a cloned human dihydrotestosterone/androstanediol UDP-glucuronosyltransferase and its comparison to other steroid isoforms. Biochemistry. 1993 Oct 12;32(40):10648-57. doi: 10.1021/bi00091a015.