3-Methyl-1H-indole-2-carbonitrile

Introduction

CAS No. :	13006-59-2	MDL No. :	MFCD01652234
Formula :	C10H8N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XOILSNZVQVLOED-UHFFFAOYSA-N
M.W :	156.18	Pubchem ID :	593371
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.98
TPSA :	39.58 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) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	2.95
Consensus Log Po/w :	2.12

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.188 mg/ml ; 0.0012 mol/l
Class :	Soluble
Log S (Ali) :	-2.95
Solubility :	0.177 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.74
Solubility :	0.0283 mg/ml ; 0.000181 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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