84956-71-8 2-(tert-Butyl)-4,5-dichloropyridazin-3(2H)-one

Introduction

CAS No. :	84956-71-8	MDL No. :	MFCD00277876
Formula :	C8H10Cl2N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ANFVZRTXGLHTNI-UHFFFAOYSA-N
M.W :	221.08	Pubchem ID :	2782225
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.08
TPSA :	34.89 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) :	-5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	3.32
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	2.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.0584 mg/ml ; 0.000264 mol/l
Class :	Soluble
Log S (Ali) :	-3.73
Solubility :	0.0413 mg/ml ; 0.000187 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.18
Solubility :	0.145 mg/ml ; 0.000655 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

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

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