N'-(3-Allyl-2-hydroxybenzylidene)-2-(4-benzylpiperazin-1-yl)acetohydrazide

Introduction

CAS No. :	315183-21-2	MDL No. :
Formula :	C23H28N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YQNRVGJCPCNMKT-LFVJCYFKSA-N
M.W :	392.49	Pubchem ID :	135421197
Synonyms :		Chemical Name :	N'-(3-Allyl-2-hydroxybenzylidene)-2-(4-benzylpiperazin-1-yl)acetohydrazide

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	123.87
TPSA :	68.17 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.61
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	2.0
Log Po/w (SILICOS-IT) :	3.62
Consensus Log Po/w :	2.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.04
Solubility :	0.0358 mg/ml ; 0.0000913 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.37
Solubility :	0.0169 mg/ml ; 0.0000431 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.8
Solubility :	0.000616 mg/ml ; 0.00000157 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.38

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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