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

Introduction

CAS No. :	1800044-75-0	MDL No. :	MFCD29037400
Formula :	C22H20ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NGVZUTVHMQIWGL-VXPUYCOJSA-N
M.W :	393.87	Pubchem ID :	91933736
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.23
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	112.3
TPSA :	73.2 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.11
Log Po/w (XLOGP3) :	3.84
Log Po/w (WLOGP) :	3.53
Log Po/w (MLOGP) :	2.34
Log Po/w (SILICOS-IT) :	3.79
Consensus Log Po/w :	3.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.62
Solubility :	0.0094 mg/ml ; 0.0000239 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.07
Solubility :	0.00333 mg/ml ; 0.00000845 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.31
Solubility :	0.000194 mg/ml ; 0.000000493 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.28

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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