(S)-1-(4-Chlorophenyl)ethanamine hydrochloride

Introduction

CAS No. :	56782-68-4	MDL No. :	MFCD12756979
Formula :	C8H11Cl2N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BADVPOKOZMYLPI-RGMNGODLSA-N
M.W :	192.09	Pubchem ID :	53484727
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	50.9
TPSA :	26.02 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 :	No
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.61
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.186 mg/ml ; 0.000971 mol/l
Class :	Soluble
Log S (Ali) :	-2.81
Solubility :	0.3 mg/ml ; 0.00156 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.162 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:	6.1
Precautionary Statements:	P260-P273-P280-P284-P305+P351+P338-P310	UN#:	2811
Hazard Statements:	H302-H315-H317-H318-H330-H411	Packing Group:	Ⅱ
GHS Pictogram:

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