2-((1H-Benzo[d]imidazol-2-yl)thio)-N'-(5-bromo-2-hydroxybenzylidene)propanehydrazide

Introduction

CAS No. :	330676-02-3	MDL No. :	MFCD01230899
Formula :	C17H15BrN4O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	419.30	Pubchem ID :	-
Synonyms :	KH 7 free	Chemical Name :	2-((1H-Benzo[d]imidazol-2-yl)thio)-N'-(5-bromo-2-hydroxybenzylidene)propanehydrazide

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.12
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	103.13
TPSA :	115.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	4.05
Log Po/w (WLOGP) :	3.66
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	3.86
Consensus Log Po/w :	3.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.04
Solubility :	0.00383 mg/ml ; 0.00000914 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.18
Solubility :	0.000275 mg/ml ; 0.000000656 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.25
Solubility :	0.000236 mg/ml ; 0.000000562 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.43

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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