2-(Hydroxymethyl)-5-methoxybenzimidazole

Introduction

CAS No. :	20033-99-2	MDL No. :	MFCD08059827
Formula :	C9H10N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VFKGGGIPGOQNRO-UHFFFAOYSA-N
M.W :	178.19	Pubchem ID :	819897
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.71
TPSA :	58.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
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) :	0.91
Log Po/w (XLOGP3) :	1.05
Log Po/w (WLOGP) :	0.91
Log Po/w (MLOGP) :	0.17
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	1.84 mg/ml ; 0.0103 mol/l
Class :	Very soluble
Log S (Ali) :	-1.86
Solubility :	2.45 mg/ml ; 0.0137 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.243 mg/ml ; 0.00136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

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

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