2-Thioxo-2,3-dihydro-1H-benzo[d]imidazole-4-carboxylic acid

Introduction

CAS No. :	731742-58-8	MDL No. :	MFCD06797236
Formula :	C8H6N2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OMHCHRXJJPSEBZ-UHFFFAOYSA-N
M.W :	194.21	Pubchem ID :	3032503
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	50.44
TPSA :	100.97 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) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.12
Log Po/w (XLOGP3) :	0.69
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	2.31 mg/ml ; 0.0119 mol/l
Class :	Very soluble
Log S (Ali) :	-2.39
Solubility :	0.796 mg/ml ; 0.0041 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	0.775 mg/ml ; 0.00399 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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