291289-41-3 2-Oxo-2,3-dihydro-1H-benzo[d]imidazole-4-carboxylic acid

Introduction

CAS No. :	291289-41-3	MDL No. :	MFCD18074080
Formula :	C8H6N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NEGPAVSXSLHMAR-UHFFFAOYSA-N
M.W :	178.15	Pubchem ID :	9812915
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	45.88
TPSA :	85.95 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.75
Log Po/w (XLOGP3) :	0.09
Log Po/w (WLOGP) :	0.55
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	0.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.45
Solubility :	6.36 mg/ml ; 0.0357 mol/l
Class :	Very soluble
Log S (Ali) :	-1.45
Solubility :	6.33 mg/ml ; 0.0355 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	1.15 mg/ml ; 0.00646 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.39

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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