6-(4-(1H-Imidazol-1-yl)phenyl)-4,5-dihydropyridazin-3(2H)-one

Introduction

CAS No. :	84243-58-3	MDL No. :	MFCD00867109
Formula :	C13H12N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VXMYWVMXSWJFCV-UHFFFAOYSA-N
M.W :	240.26	Pubchem ID :	55918
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.15
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.76
TPSA :	59.28 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) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	0.67
Log Po/w (WLOGP) :	0.72
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	2.04 mg/ml ; 0.00847 mol/l
Class :	Soluble
Log S (Ali) :	-1.49
Solubility :	7.75 mg/ml ; 0.0323 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.02
Solubility :	0.0232 mg/ml ; 0.0000964 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

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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