1-(Aminomethyl)cyclopropanecarbonitrile hydrochloride

Introduction

CAS No. :	1205544-78-0	MDL No. :	MFCD19382420
Formula :	C5H9ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RNFZFMSJBABMAV-UHFFFAOYSA-N
M.W :	132.59	Pubchem ID :	66645273
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.2
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 :	Yes
Log Kp (skin permeation) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.12
Log Po/w (WLOGP) :	0.99
Log Po/w (MLOGP) :	0.07
Log Po/w (SILICOS-IT) :	0.59
Consensus Log Po/w :	0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.67
Solubility :	28.2 mg/ml ; 0.213 mol/l
Class :	Very soluble
Log S (Ali) :	-0.72
Solubility :	25.2 mg/ml ; 0.19 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.74
Solubility :	23.9 mg/ml ; 0.18 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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