(S)-3-Chloro-N-(2-oxo-2-((1-phenylethyl)amino)ethyl)benzamide

Introduction

CAS No. :	1802326-66-4	MDL No. :	MFCD29924732
Formula :	C17H17ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MWDVCHRYCKXEBY-LBPRGKRZSA-N
M.W :	316.78	Pubchem ID :	2548547
Synonyms :		Chemical Name :	(S)-3-Chloro-N-(2-oxo-2-((1-phenylethyl)amino)ethyl)benzamide

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.18
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	86.36
TPSA :	58.2 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	2.86
Log Po/w (SILICOS-IT) :	3.31
Consensus Log Po/w :	2.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.68
Solubility :	0.0662 mg/ml ; 0.000209 mol/l
Class :	Soluble
Log S (Ali) :	-3.96
Solubility :	0.0348 mg/ml ; 0.00011 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.35
Solubility :	0.000141 mg/ml ; 0.000000445 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.34

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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