2-Mercapto-5-benzimidazolecarboxylic Acid

Introduction

CAS No. :	58089-25-1	MDL No. :	MFCD01318607
Formula :	C8H6N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DCRZVUIGGYMOBI-UHFFFAOYSA-N
M.W :	194.21	Pubchem ID :	703333
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.3
TPSA :	104.78 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) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.85
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	1.55
Log Po/w (MLOGP) :	0.85
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.608 mg/ml ; 0.00313 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.0735 mg/ml ; 0.000378 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 :	1.26

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

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