494799-17-6|3-Cyclohexyl-1H-indole-6-carboxylic acid

Introduction

CAS No. :	494799-17-6	MDL No. :	MFCD09833286
Formula :	C15H17NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OZJSQVKDKOOQIT-UHFFFAOYSA-N
M.W :	243.30	Pubchem ID :	11241989
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	72.14
TPSA :	53.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	4.11
Log Po/w (WLOGP) :	3.91
Log Po/w (MLOGP) :	2.74
Log Po/w (SILICOS-IT) :	3.58
Consensus Log Po/w :	3.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.18
Solubility :	0.0162 mg/ml ; 0.0000667 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.93
Solubility :	0.00285 mg/ml ; 0.0000117 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.1
Solubility :	0.0193 mg/ml ; 0.0000794 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.0

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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