(S)-1-(3-Chlorophenyl)ethanamine

Introduction

CAS No. :	68297-62-1	MDL No. :	MFCD06761823
Formula :	C8H10ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DQEYVZASLGNODG-LURJTMIESA-N
M.W :	155.62	Pubchem ID :	2507691
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) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.439 mg/ml ; 0.00282 mol/l
Class :	Soluble
Log S (Ali) :	-2.35
Solubility :	0.696 mg/ml ; 0.00447 mol/l
Class :	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 :	1.49

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P362+P364-P403+P233-P501	UN#:	2735
Hazard Statements:	H302-H314-H411	Packing Group:	Ⅲ
GHS Pictogram:

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