3-Amino-1-phenylbutan-2-one hydrochloride

Introduction

CAS No. :	191104-46-8	MDL No. :	MFCD20134012
Formula :	C10H14ClNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UKQLGHQKJOEJKH-UHFFFAOYSA-N
M.W :	199.68	Pubchem ID :	71756850
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.7
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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	1.47

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.843 mg/ml ; 0.00422 mol/l
Class :	Soluble
Log S (Ali) :	-2.36
Solubility :	0.882 mg/ml ; 0.00441 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.82
Solubility :	0.304 mg/ml ; 0.00152 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338-P280	UN#:
Hazard Statements:	H319-H317	Packing Group:
GHS Pictogram:

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