2-Benzyl-4,5-dichloropyridazin-3(2H)-one

Introduction

CAS No. :	41933-33-9	MDL No. :	MFCD00067773
Formula :	C11H8Cl2N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AJHBQZQCDCTOFD-UHFFFAOYSA-N
M.W :	255.10	Pubchem ID :	722438
Synonyms :		Chemical Name :	2-Benzyl-4,5-dichloropyridazin-3(2H)-one

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.09
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.27
TPSA :	34.89 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) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	2.64
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	2.96
Log Po/w (SILICOS-IT) :	3.13
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.0792 mg/ml ; 0.000311 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.242 mg/ml ; 0.000948 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.89
Solubility :	0.00327 mg/ml ; 0.0000128 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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