1H-Indole-3-carboxylic acid

Introduction

CAS No. :	771-50-6	MDL No. :	MFCD00005624
Formula :	C9H7NO2	Boiling Point :	-
Linear Structure Formula :	C6H4C2HNH(COOH)	InChI Key :	KMAKOBLIOCQGJP-UHFFFAOYSA-N
M.W :	161.16	Pubchem ID :	69867
Synonyms :	I3CA;ICOOH;β-Indolylcarboxylic Acid;Indole-β-carboxylic Acid	Chemical Name :	1H-Indole-3-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.26
TPSA :	53.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.0
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	1.89
Consensus Log Po/w :	1.56

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.422 mg/ml ; 0.00262 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.299 mg/ml ; 0.00186 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.65
Solubility :	0.364 mg/ml ; 0.00226 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.08

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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