(R)-1-(4-Chlorophenyl)ethanamine

Introduction

CAS No. :	27298-99-3	MDL No. :	MFCD00671639
Formula :	C8H10ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PINPOEWMCLFRRB-ZCFIWIBFSA-N
M.W :	155.62	Pubchem ID :	1715226
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.93
TPSA :	26.02 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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	1.81
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.739 mg/ml ; 0.00475 mol/l
Class :	Soluble
Log S (Ali) :	-1.98
Solubility :	1.65 mg/ml ; 0.0106 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.131 mg/ml ; 0.000841 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P273-P280-P301+P310-P305+P351+P338	UN#:	2810
Hazard Statements:	H301+H311+H331-H315-H317-H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

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