Details of the Drug

General Information of Drug (ID: DM2NQUY)

Drug Name

Indocyanine green

Synonyms

indocyanine green; Cardiogreen; 3599-32-4; AC1L2DMU; GTPL4844; KS-00000YFZ; MOLI001001; F9995-0163; sodium 4-(2-((1E,3E,5E,7E)-7-(1,1-dimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indol-2(3H)-ylidene)hepta-1,3,5-trienyl)-1,1-dimethyl-1H-benzo[e]indolium-3-yl)butane-1-sulfonate; sodium 4-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate; sodium 4-[2-[7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4

Indication

Disease Entry	ICD 11	Status	REF
Gastrointestinal disease	DE2Z	Approved	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
2

Molecular Weight

775

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

ADMET Property

BDDCS Class: Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 3: high solubility and low permeability [2]
Clearance: The drug present in the plasma can be removed from the body at the rate of 6.8 mL/min/kg [3]
Half-life: The concentration or amount of drug in body reduced by one-half in 150 - 180 seconds [3]
Unbound Fraction: The unbound fraction of drug in plasma is 0.05% [3]
Vd: Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 0.035 L/kg [3]

Chemical Identifiers

Formula: C43H47N2NaO6S2
IUPAC Name: sodium;4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
Canonical SMILES: CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCS(=O)(=O)[O-])/C=C/C=C/C=C/C=C/4\\C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC6=CC=CC=C65)(C)C)C.[Na+]
InChI: InChI=1S/C43H48N2O6S2.Na/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51;/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51);/q;+1/p-1
InChIKey: MOFVSTNWEDAEEK-UHFFFAOYSA-M

Cross-matching ID

PubChem CID: 11967809
CAS Number: 3599-32-4
DrugBank ID: DB09374
TTD ID: D00KRT
VARIDT ID: DR00485
ACDINA ID: D01158

Combinatorial Drugs (CBD)

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Molecular Interaction Atlas of This Drug

Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
Organic anion transporting polypeptide 1B3 (SLCO1B3)	DT9C1TS	SO1B3_HUMAN	Substrate	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

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

DIG

DIG Name	DIG ID	PubChem CID	Functional Classification
Sodium iodide	E00078	5238	Antimicrobial preservative
Water	E00035	962	Solvent
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Pharmaceutical Formulation

Formulation Name	Drug Dosage	Dosage Form	Route
Indocyanine Green 25mg lyophilized powder	25mg	Lyophilized Powder	Intravenous
Indocyanine Green 25mg powder	25mg	Powder	Intravenous

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4844).
2	BDDCS predictions, self-correcting aspects of BDDCS assignments, BDDCS assignment corrections, and classification for more than 175 additional drugs
3	Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
4	Primovist, Eovist: what to expect? J Hepatol. 2012 Aug;57(2):421-9.