(S,E)-1-(1-(4-Fluorophenyl)ethyl)-3-(3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene)piperidin-2-

Introduction

CAS No. :	870843-42-8	MDL No. :	MFCD11042274
Formula :	C25H26FN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PUOAETJYKQITMO-LANLRWRYSA-N
M.W :	419.49	Pubchem ID :	11560787
Synonyms :		Chemical Name :	(S,E)-1-(1-(4-Fluorophenyl)ethyl)-3-(3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene)piperidin-2-one

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.28
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	123.3
TPSA :	47.36 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) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.15
Log Po/w (XLOGP3) :	4.33
Log Po/w (WLOGP) :	4.7
Log Po/w (MLOGP) :	3.36
Log Po/w (SILICOS-IT) :	4.86
Consensus Log Po/w :	4.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.24
Solubility :	0.00239 mg/ml ; 0.00000569 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.04
Solubility :	0.00383 mg/ml ; 0.00000914 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.22
Solubility :	0.0000252 mg/ml ; 0.00000006 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.74

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

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