1,3-Dimethyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazole-5-carbaldehyde

Introduction

CAS No. :	55241-49-1	MDL No. :	MFCD00772536
Formula :	C10H10N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PFRNWHRHGONGPG-UHFFFAOYSA-N
M.W :	190.20	Pubchem ID :	605450
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.11
TPSA :	44.0 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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	0.69
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	1.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	1.86 mg/ml ; 0.00981 mol/l
Class :	Soluble
Log S (Ali) :	-1.43
Solubility :	7.07 mg/ml ; 0.0372 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.89
Solubility :	2.43 mg/ml ; 0.0128 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P270-P280-P305+P351+P338-P264-P301+P312+P330-P501-P337+P313	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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