3,5-Bis(4-methylbenzylidene)piperidin-4-one hydrochloride

Introduction

CAS No. :	157654-67-6	MDL No. :	MFCD09753281
Formula :	C21H22ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZOKZLTXPTLIWOJ-BYCVLTJGSA-N
M.W :	339.86	Pubchem ID :	5351362
Synonyms :	Ubiquitin Isopeptidase Inhibitor II;F6	Chemical Name :	3,5-Bis(4-methylbenzylidene)piperidin-4-one hydrochloride

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	107.07
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.7
Log Po/w (WLOGP) :	4.15
Log Po/w (MLOGP) :	3.68
Log Po/w (SILICOS-IT) :	5.48
Consensus Log Po/w :	3.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.15
Solubility :	0.00243 mg/ml ; 0.00000714 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.04
Solubility :	0.0031 mg/ml ; 0.00000913 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.07
Solubility :	0.0000293 mg/ml ; 0.0000000861 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

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

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