6-(2-(4-Methoxyphenyl)-1H-benzo[d]imidazol-5-yl)-5-methyl-4,5-dihydropyridazin-3(2H)-one

Introduction

CAS No. :	74150-27-9	MDL No. :	MFCD00761648
Formula :	C19H18N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GLBJJMFZWDBELO-UHFFFAOYSA-N
M.W :	334.37	Pubchem ID :	4823
Synonyms :	UD-CG115;UD-CG 115 BS	Chemical Name :	6-(2-(4-Methoxyphenyl)-1H-benzo[d]imidazol-5-yl)-5-methyl-4,5-dihydropyridazin-3(2H)-one

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.21
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	104.03
TPSA :	79.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	4.12
Consensus Log Po/w :	2.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0468 mg/ml ; 0.00014 mol/l
Class :	Soluble
Log S (Ali) :	-4.01
Solubility :	0.0327 mg/ml ; 0.0000979 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.77
Solubility :	0.0000573 mg/ml ; 0.000000171 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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