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

Introduction

CAS No. :	53716-50-0	MDL No. :	MFCD00801063
Formula :	C15H13N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BEZZFPOZAYTVHN-UHFFFAOYSA-N
M.W :	315.35	Pubchem ID :	40854
Synonyms :	Oxfenbendazole;HOE 8105;Fenbendazole sulfoxide	Chemical Name :	Methyl (6-(phenylsulfinyl)-1H-benzo[d]imidazol-2-yl)carbamate

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	83.13
TPSA :	103.29 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	3.58
Log Po/w (MLOGP) :	1.97
Log Po/w (SILICOS-IT) :	1.41
Consensus Log Po/w :	2.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.34
Solubility :	0.143 mg/ml ; 0.000454 mol/l
Class :	Soluble
Log S (Ali) :	-3.98
Solubility :	0.0328 mg/ml ; 0.000104 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.56
Solubility :	0.000877 mg/ml ; 0.00000278 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.98

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

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