2-Oxocyclohexanecarbonitrile

Introduction

CAS No. :	4513-77-3	MDL No. :	MFCD00154839
Formula :	C7H9NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RWMVCOUKVCLWIC-UHFFFAOYSA-N
M.W :	123.15	Pubchem ID :	220297
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.6
TPSA :	40.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	0.31
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	1.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.18
Solubility :	8.08 mg/ml ; 0.0656 mol/l
Class :	Very soluble
Log S (Ali) :	-1.36
Solubility :	5.33 mg/ml ; 0.0433 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.25
Solubility :	6.99 mg/ml ; 0.0568 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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