Cyclopentanone-2-carbonitrile

Introduction

CAS No. :	2941-29-9	MDL No. :	MFCD00065927
Formula :	C6H7NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IPMQSLPLJDKUPI-UHFFFAOYSA-N
M.W :	109.13	Pubchem ID :	98930
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.79
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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.95
Log Po/w (XLOGP3) :	0.38
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	-0.04
Log Po/w (SILICOS-IT) :	1.34
Consensus Log Po/w :	0.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.76
Solubility :	19.1 mg/ml ; 0.175 mol/l
Class :	Very soluble
Log S (Ali) :	-0.8
Solubility :	17.2 mg/ml ; 0.157 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.95
Solubility :	12.3 mg/ml ; 0.113 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

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

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