2-(2-Phenyl-1H-indol-3-yl)acetic acid

Introduction

CAS No. :	4662-03-7	MDL No. :	MFCD00798608
Formula :	C16H13NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MKRLEKAVBSASMW-UHFFFAOYSA-N
M.W :	251.28	Pubchem ID :	3982630
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.06
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	75.28
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	3.46
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	3.84
Consensus Log Po/w :	2.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.78
Solubility :	0.0416 mg/ml ; 0.000165 mol/l
Class :	Soluble
Log S (Ali) :	-3.96
Solubility :	0.0278 mg/ml ; 0.000111 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.58
Solubility :	0.000655 mg/ml ; 0.00000261 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.24

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

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