591769-05-0|3-Cyclopentylacrylonitrile

Introduction

CAS No. :	591769-05-0	MDL No. :	MFCD11857755
Formula :	C8H11N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VMELXYJYSXXORF-ZZXKWVIFSA-N
M.W :	121.18	Pubchem ID :	21427952
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.62
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.73
TPSA :	23.79 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) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	2.43
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.06
Solubility :	1.06 mg/ml ; 0.00879 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.324 mg/ml ; 0.00268 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.17
Solubility :	8.29 mg/ml ; 0.0684 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310-P405-P501	UN#:	3276
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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