2-Aminocyclopent-1-enecarbonitrile

Introduction

CAS No. :	2941-23-3	MDL No. :	MFCD00517551
Formula :	C6H8N2	Boiling Point :	No data available
Linear Structure Formula :	H2NC(CCNCH2CH2CH2)	InChI Key :	NSMYBPIHVACKQG-UHFFFAOYSA-N
M.W :	108.14	Pubchem ID :	287275
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.82
TPSA :	49.81 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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	0.76
Log Po/w (WLOGP) :	0.91
Log Po/w (MLOGP) :	-0.04
Log Po/w (SILICOS-IT) :	0.9
Consensus Log Po/w :	0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.99
Solubility :	11.1 mg/ml ; 0.103 mol/l
Class :	Very soluble
Log S (Ali) :	-1.39
Solubility :	4.45 mg/ml ; 0.0411 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.9
Solubility :	13.6 mg/ml ; 0.126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P301+P312+P330-P304+P340+P311-P403+P233-P405-P501	UN#:	3439
Hazard Statements:	H331-H302	Packing Group:	Ⅲ
GHS Pictogram:

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