(S)-3-Amino-1-chloro-4-phenylbutan-2-one hydrochloride

Introduction

CAS No. :	34351-19-4	MDL No. :	MFCD00133443
Formula :	C10H13Cl2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DLNJXAGVYFIVJM-FVGYRXGTSA-N
M.W :	234.12	Pubchem ID :	56777393
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.5
TPSA :	43.09 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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.45
Log Po/w (WLOGP) :	2.17
Log Po/w (MLOGP) :	2.05
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.303 mg/ml ; 0.00129 mol/l
Class :	Soluble
Log S (Ali) :	-3.0
Solubility :	0.235 mg/ml ; 0.001 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.46
Solubility :	0.0802 mg/ml ; 0.000343 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Danger	Class:	8
Precautionary Statements:	P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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