(Z)-N-(1-Chloro-1-(4-methoxyphenyl)-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl)benzamide

Introduction

CAS No. :	1323140-64-2	MDL No. :	MFCD29037392
Formula :	C22H23ClN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FAZSNTAOGNSKDI-VXPUYCOJSA-N
M.W :	398.88	Pubchem ID :	91933730
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.27
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	114.08
TPSA :	58.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.5
Log Po/w (XLOGP3) :	4.09
Log Po/w (WLOGP) :	3.66
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	3.81
Consensus Log Po/w :	3.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.74
Solubility :	0.00718 mg/ml ; 0.000018 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.03
Solubility :	0.00375 mg/ml ; 0.0000094 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.34
Solubility :	0.000181 mg/ml ; 0.000000453 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.14

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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