2-((3-Aminopyridin-2-yl)methylene)hydrazine-1-carbothioamide

Introduction

CAS No. :	143621-35-6	MDL No. :	MFCD00924747
Formula :	C7H9N5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	195.24	Pubchem ID :	-
Synonyms :	3-AP;PAN-811;NSC663249. PAN-811;AIDS179996;3Apct;NSC 663249;3-Aminopyridine-2-Carboxyaldehyde Thiosemicarbazone;OCX191	Chemical Name :	2-((3-Aminopyridin-2-yl)methylene)hydrazine-1-carbothioamide

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	55.4
TPSA :	121.41 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.91
Log Po/w (XLOGP3) :	-0.22
Log Po/w (WLOGP) :	-0.16
Log Po/w (MLOGP) :	-1.03
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	0.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.06
Solubility :	17.2 mg/ml ; 0.088 mol/l
Class :	Very soluble
Log S (Ali) :	-1.87
Solubility :	2.62 mg/ml ; 0.0134 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.61
Solubility :	4.81 mg/ml ; 0.0247 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

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

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