1-Amino-1-cyclopropanecarbonitrile hydrochloride

Introduction

CAS No. :	127946-77-4	MDL No. :	MFCD04114063
Formula :	C4H7ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PCEIEQLJYDMRFZ-UHFFFAOYSA-N
M.W :	118.57	Pubchem ID :	14586363
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.69
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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.22
Log Po/w (WLOGP) :	0.74
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	0.33
Consensus Log Po/w :	0.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.71
Solubility :	22.9 mg/ml ; 0.193 mol/l
Class :	Very soluble
Log S (Ali) :	-0.83
Solubility :	17.7 mg/ml ; 0.149 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.31
Solubility :	57.9 mg/ml ; 0.489 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P301+P310-P305+P351+P338	UN#:	3439
Hazard Statements:	H301-H317-H319	Packing Group:	Ⅲ
GHS Pictogram:

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