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

Introduction

CAS No. :	1323140-60-8	MDL No. :	MFCD30063288
Formula :	C21H20ClFN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UDLOWLKIMKDFFP-HNENSFHCSA-N
M.W :	386.85	Pubchem ID :	56666708
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	107.54
TPSA :	49.41 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) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.23
Log Po/w (XLOGP3) :	4.22
Log Po/w (WLOGP) :	4.22
Log Po/w (MLOGP) :	3.4
Log Po/w (SILICOS-IT) :	4.17
Consensus Log Po/w :	3.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.83
Solubility :	0.00572 mg/ml ; 0.0000148 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.97
Solubility :	0.00417 mg/ml ; 0.0000108 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.51
Solubility :	0.000121 mg/ml ; 0.000000312 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.19

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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