7145-62-2 3-Chloro-6-(methylsulfonyl)pyridazine

Introduction

CAS No. :	7145-62-2	MDL No. :	MFCD03931474
Formula :	C5H5ClN2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BUHGCLPAHGFCLE-UHFFFAOYSA-N
M.W :	192.62	Pubchem ID :	252476
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.14
TPSA :	68.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	0.38
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	0.12
Log Po/w (SILICOS-IT) :	0.9
Consensus Log Po/w :	0.87

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.61
Solubility :	4.71 mg/ml ; 0.0245 mol/l
Class :	Very soluble
Log S (Ali) :	-1.38
Solubility :	8.03 mg/ml ; 0.0417 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.502 mg/ml ; 0.00261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

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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