Methyl (6-(propylsulfinyl)-1H-benzo[d]imidazol-2-yl)carbamate

Introduction

CAS No. :	54029-12-8	MDL No. :	MFCD00797922
Formula :	C12H15N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VXTGHWHFYNYFFV-UHFFFAOYSA-N
M.W :	281.33	Pubchem ID :	83969
Synonyms :	Ricobendazole;Albendazole Oxide;RS 8852	Chemical Name :	Methyl (6-(propylsulfinyl)-1H-benzo[d]imidazol-2-yl)carbamate

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	73.9
TPSA :	103.29 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) :	1.38
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	2.93
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	1.05
Consensus Log Po/w :	1.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.993 mg/ml ; 0.00353 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.168 mg/ml ; 0.000596 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.25
Solubility :	0.0158 mg/ml ; 0.0000561 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.01

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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