(E)-5-Chloro-2-(2-(phenyl(pyridin-2-yl)methylene)hydrazinyl)pyridine

Introduction

CAS No. :	199596-05-9	MDL No. :
Formula :	C17H13ClN4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YHHFKWKMXWRVTJ-OQKWZONESA-N
M.W :	308.76	Pubchem ID :	6519698
Synonyms :		Chemical Name :	(E)-5-Chloro-2-(2-(phenyl(pyridin-2-yl)methylene)hydrazinyl)pyridine

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.01
TPSA :	50.17 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) :	-4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	4.57
Log Po/w (WLOGP) :	3.8
Log Po/w (MLOGP) :	2.72
Log Po/w (SILICOS-IT) :	3.89
Consensus Log Po/w :	3.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.97
Solubility :	0.00327 mg/ml ; 0.0000106 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.35
Solubility :	0.00139 mg/ml ; 0.0000045 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.43
Solubility :	0.0000114 mg/ml ; 0.000000037 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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