141-30-0|3,6-Dichloropyridazine

Introduction

CAS No. :	141-30-0	MDL No. :	MFCD00006466
Formula :	C4H2Cl2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GUSWJGOYDXFJSI-UHFFFAOYSA-N
M.W :	148.98	Pubchem ID :	67331
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.05
TPSA :	25.78 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) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	1.55

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	2.59 mg/ml ; 0.0174 mol/l
Class :	Very soluble
Log S (Ali) :	-0.82
Solubility :	22.6 mg/ml ; 0.152 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.203 mg/ml ; 0.00136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

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

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