N'-(1-(Pyridin-2-yl)ethylidene)azetidine-1-carbothiohydrazide

Introduction

CAS No. :	71555-25-4	MDL No. :	MFCD01665446
Formula :	C11H14N4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	234.32	Pubchem ID :	-
Synonyms :	ZMC1	Chemical Name :	N'-(1-(Pyridin-2-yl)ethylidene)azetidine-1-carbothiohydrazide

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.21
TPSA :	72.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	1.44
Log Po/w (WLOGP) :	1.0
Log Po/w (MLOGP) :	0.77
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	1.43 mg/ml ; 0.00612 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.63 mg/ml ; 0.00269 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.88
Solubility :	0.307 mg/ml ; 0.00131 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

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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