3-Chloro-6-(1H-pyrazol-4-yl)pyridazine

Introduction

CAS No. :	1211519-08-2	MDL No. :	MFCD28053429
Formula :	C7H5ClN4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QMWYXCNBZRQEFI-UHFFFAOYSA-N
M.W :	180.59	Pubchem ID :	90043990
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.62
TPSA :	54.46 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) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	0.76
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	1.61 mg/ml ; 0.0089 mol/l
Class :	Soluble
Log S (Ali) :	-1.48
Solubility :	5.93 mg/ml ; 0.0328 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.62
Solubility :	0.0431 mg/ml ; 0.000239 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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