(R)-3-(1-Aminoethyl)benzonitrile hydrochloride

Introduction

CAS No. :	1286693-23-9	MDL No. :	MFCD11101227
Formula :	C9H11ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UMKDPZGKJZQZAY-OGFXRTJISA-N
M.W :	182.65	Pubchem ID :	45072323
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 :	50.6
TPSA :	49.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-10.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-3.81
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	1.47
Log Po/w (SILICOS-IT) :	1.57
Consensus Log Po/w :	0.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.12
Solubility :	2430.0 mg/ml ; 13.3 mol/l
Class :	Highly soluble
Log S (Ali) :	3.36
Solubility :	415000.0 mg/ml ; 2270.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.54
Solubility :	0.529 mg/ml ; 0.0029 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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