4,5-Dichloropyridazine-3,6-diol

Introduction

CAS No. :	6641-32-3	MDL No. :	MFCD00834958
Formula :	C4H2Cl2N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VNYHXKVIOVXVDB-UHFFFAOYSA-N
M.W :	180.98	Pubchem ID :	241446
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	36.1
TPSA :	66.24 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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	1.06
Log Po/w (WLOGP) :	1.19
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.53 mg/ml ; 0.00844 mol/l
Class :	Soluble
Log S (Ali) :	-2.04
Solubility :	1.64 mg/ml ; 0.00907 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	3.34 mg/ml ; 0.0185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

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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