1-(L-phenylalanyl)-3,5-bis(3,4-dichlorobenzylidene)piperidin-4-one hydrochloride

Introduction

CAS No. :	1617495-03-0	MDL No. :	MFCD30738021
Formula :	C28H23Cl5N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UMWXLEVUBFNYIK-VCCJZKHWSA-N
M.W :	596.76	Pubchem ID :	126843229
Synonyms :		Chemical Name :	1-(L-phenylalanyl)-3,5-bis(3,4-dichlorobenzylidene)piperidin-4-one hydrochloride

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.14
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	159.09
TPSA :	63.4 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.49
Log Po/w (WLOGP) :	6.95
Log Po/w (MLOGP) :	5.32
Log Po/w (SILICOS-IT) :	7.71
Consensus Log Po/w :	5.49

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-8.22
Solubility :	0.00000357 mg/ml ; 0.000000006 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.65
Solubility :	0.00000132 mg/ml ; 0.0000000022 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.36
Solubility :	0.000000026 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.96

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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