5-Methoxy-1H-benzo[d]imidazol-2(3H)-one

Introduction

CAS No. :	2080-75-3	MDL No. :	MFCD01462048
Formula :	C8H8N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AUPLVAKFTYFHTA-UHFFFAOYSA-N
M.W :	164.16	Pubchem ID :	591101
Synonyms :		Chemical Name :	5-Methoxy-1H-benzo[d]imidazol-2(3H)-one

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.41
TPSA :	57.88 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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	0.53
Log Po/w (WLOGP) :	0.86
Log Po/w (MLOGP) :	0.58
Log Po/w (SILICOS-IT) :	2.13
Consensus Log Po/w :	1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	3.42 mg/ml ; 0.0209 mol/l
Class :	Very soluble
Log S (Ali) :	-1.32
Solubility :	7.92 mg/ml ; 0.0482 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.19 mg/ml ; 0.00116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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