N'-(4-(Diethylamino)benzylidene)-4-hydroxybenzohydrazide

Introduction

CAS No. :	95167-41-2	MDL No. :	MFCD00715585
Formula :	C18H21N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WLKOCYWYAWBGKY-CPNJWEJPSA-N
M.W :	311.38	Pubchem ID :	5497124
Synonyms :	GSK 9089	Chemical Name :	N'-(4-(Diethylamino)benzylidene)-4-hydroxybenzohydrazide

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.22
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	93.45
TPSA :	64.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	3.0
Log Po/w (MLOGP) :	2.7
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	2.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.62
Solubility :	0.0743 mg/ml ; 0.000239 mol/l
Class :	Soluble
Log S (Ali) :	-4.09
Solubility :	0.0253 mg/ml ; 0.0000813 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.34
Solubility :	0.00143 mg/ml ; 0.0000046 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.51

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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