2-(o-Tolyl)propanenitrile

Introduction

CAS No. :	58422-60-9	MDL No. :	MFCD11036533
Formula :	C10H11N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IVECYRYHGLZMOS-UHFFFAOYSA-N
M.W :	145.20	Pubchem ID :	12226156
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.74
TPSA :	23.79 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) :	-5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	2.51
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	2.46

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.318 mg/ml ; 0.00219 mol/l
Class :	Soluble
Log S (Ali) :	-2.66
Solubility :	0.321 mg/ml ; 0.00221 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.28
Solubility :	0.0757 mg/ml ; 0.000521 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

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

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