Methyl 2-oxo-2,3-dihydro-1H-benzo[d]imidazole-5-carboxylate

Introduction

CAS No. :	106429-57-6	MDL No. :	MFCD08457979
Formula :	C9H8N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KZBROPAHLBJQQC-UHFFFAOYSA-N
M.W :	192.17	Pubchem ID :	10352553
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.2
TPSA :	74.95 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) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	0.42
Log Po/w (WLOGP) :	0.64
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	4.4 mg/ml ; 0.0229 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	5.28 mg/ml ; 0.0275 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.9
Solubility :	0.243 mg/ml ; 0.00126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

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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