(E)-2-((3-Nitropyridin-2-yl)methylene)hydrazinecarbothioamide

Introduction

CAS No. :	200933-26-2	MDL No. :	MFCD22420461
Formula :	C7H7N5O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	225.23	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.82
TPSA :	141.21 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.7
Log Po/w (XLOGP3) :	0.29
Log Po/w (WLOGP) :	0.16
Log Po/w (MLOGP) :	-0.63
Log Po/w (SILICOS-IT) :	-0.55
Consensus Log Po/w :	-0.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.45
Solubility :	7.97 mg/ml ; 0.0354 mol/l
Class :	Very soluble
Log S (Ali) :	-2.82
Solubility :	0.343 mg/ml ; 0.00152 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	10.0 mg/ml ; 0.0446 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P301+P310+P330-P405	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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