Methyl (5-propoxy-1H-benzo[d]imidazol-2-yl)carbamate

Introduction

CAS No. :	20559-55-1	MDL No. :	MFCD00133728
Formula :	C12H15N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RAOCRURYZCVHMG-UHFFFAOYSA-N
M.W :	249.27	Pubchem ID :	4622
Synonyms :		Chemical Name :	Methyl (5-propoxy-1H-benzo[d]imidazol-2-yl)carbamate

Physicochemical Properties

Num. heavy atoms :	18
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 :	67.99
TPSA :	76.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	1.79
Consensus Log Po/w :	1.72

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 :	0.886 mg/ml ; 0.00355 mol/l
Class :	Soluble
Log S (Ali) :	-2.95
Solubility :	0.281 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.98
Solubility :	0.026 mg/ml ; 0.000104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

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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