6-Chloro-2-(2-chloro-6-fluoro-3-methoxyphenyl)pyridazin-3(2H)-one

Introduction

CAS No. :	2095780-75-7	MDL No. :	N/A
Formula :	C11H7Cl2FN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KLFZRWSECZUPKF-UHFFFAOYSA-N
M.W :	289.09	Pubchem ID :	130404713
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.09
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.3
TPSA :	44.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	3.11
Log Po/w (MLOGP) :	3.04
Log Po/w (SILICOS-IT) :	3.22
Consensus Log Po/w :	2.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.75
Solubility :	0.052 mg/ml ; 0.00018 mol/l
Class :	Soluble
Log S (Ali) :	-3.36
Solubility :	0.125 mg/ml ; 0.000434 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.88
Solubility :	0.00378 mg/ml ; 0.0000131 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.38

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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