6-Chloro-2-(3,5-dimethoxyphenyl)pyridazin-3(2H)-one

Introduction

CAS No. :	2095779-74-9	MDL No. :	MFCD28400984
Formula :	C12H11ClN2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CSXWQKFIJKBSSH-UHFFFAOYSA-N
M.W :	266.68	Pubchem ID :	90645624
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.83
TPSA :	53.35 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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	1.81
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.232 mg/ml ; 0.000868 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.455 mg/ml ; 0.00171 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.12
Solubility :	0.02 mg/ml ; 0.000075 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.35

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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