3-(4-Chlorobutyl)-1H-indole-5-carbonitrile

Introduction

CAS No. :	143612-79-7	MDL No. :	MFCD09833261
Formula :	C13H13ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NJJWMEJWFYRORL-UHFFFAOYSA-N
M.W :	232.71	Pubchem ID :	9881123
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.31
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.2
TPSA :	39.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	3.8
Log Po/w (WLOGP) :	3.6
Log Po/w (MLOGP) :	2.29
Log Po/w (SILICOS-IT) :	4.5
Consensus Log Po/w :	3.3

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.83
Solubility :	0.0345 mg/ml ; 0.000148 mol/l
Class :	Soluble
Log S (Ali) :	-4.33
Solubility :	0.011 mg/ml ; 0.0000472 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.61
Solubility :	0.000569 mg/ml ; 0.00000244 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.05

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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