6-Methoxypyridine-3-carbothioanide

Introduction

CAS No. :	175277-49-3	MDL No. :	MFCD00173803
Formula :	C7H8N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YAKXWVMVPOHRGZ-UHFFFAOYSA-N
M.W :	168.22	Pubchem ID :	2745979
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.19
TPSA :	80.23 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) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	0.72
Log Po/w (MLOGP) :	0.19
Log Po/w (SILICOS-IT) :	1.93
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	4.72 mg/ml ; 0.0281 mol/l
Class :	Very soluble
Log S (Ali) :	-1.89
Solubility :	2.17 mg/ml ; 0.0129 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.94
Solubility :	1.94 mg/ml ; 0.0115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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