(R)-4-(1-Aminoethyl)-3-chlorobenzonitrile

Introduction

CAS No. :	1335986-46-3	MDL No. :	MFCD20447877
Formula :	C9H9ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HZZCAIWCBDRYHA-ZCFIWIBFSA-N
M.W :	180.63	Pubchem ID :	130665017
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.65
TPSA :	49.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	1.91
Log Po/w (MLOGP) :	1.74
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	1.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	1.07 mg/ml ; 0.00592 mol/l
Class :	Soluble
Log S (Ali) :	-2.18
Solubility :	1.18 mg/ml ; 0.00653 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.121 mg/ml ; 0.000668 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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