38521-46-9 2-Mercaptonicotinic acid

Introduction

CAS No. :	38521-46-9	MDL No. :	MFCD00010102
Formula :	C6H5NO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WYKHFQKONWMWQM-UHFFFAOYSA-N
M.W :	155.17	Pubchem ID :	673681
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.45
TPSA :	88.99 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) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.92
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	1.07
Log Po/w (MLOGP) :	-0.87
Log Po/w (SILICOS-IT) :	1.03
Consensus Log Po/w :	0.6

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	2.94 mg/ml ; 0.019 mol/l
Class :	Very soluble
Log S (Ali) :	-2.31
Solubility :	0.756 mg/ml ; 0.00487 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.49
Solubility :	4.98 mg/ml ; 0.0321 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.16

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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