1-(Pyridin-2-yl)thiourea

Introduction

CAS No. :	14294-11-2	MDL No. :	MFCD00041227
Formula :	C6H7N3S	Boiling Point :	No data available
Linear Structure Formula :	H2NC(S)N(C5H4N)H	InChI Key :	SLUHLANJIVXTRQ-UHFFFAOYSA-N
M.W :	153.20	Pubchem ID :	1490491
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.04
TPSA :	83.03 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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	0.64
Log Po/w (WLOGP) :	0.55
Log Po/w (MLOGP) :	-0.03
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	0.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	4.79 mg/ml ; 0.0313 mol/l
Class :	Very soluble
Log S (Ali) :	-1.96
Solubility :	1.68 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.85
Solubility :	2.15 mg/ml ; 0.014 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

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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