N-(Pyridin-2-yl)pyridine-2-carbothioamide

Introduction

CAS No. :	39122-38-8	MDL No. :	MFCD00448857
Formula :	C11H9N3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UGWOJXZJIZUKDP-UHFFFAOYSA-N
M.W :	215.27	Pubchem ID :	750538
Synonyms :		Chemical Name :	N-(Pyridin-2-yl)pyridine-2-carbothioamide

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.62
TPSA :	69.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	2.07
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	1.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.38 mg/ml ; 0.00177 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.231 mg/ml ; 0.00107 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.38
Solubility :	0.00897 mg/ml ; 0.0000417 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

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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