3,6-Dichloropyridazin-4-ol dihydrate

Introduction

CAS No. :	1452487-57-8	MDL No. :	MFCD23703074
Formula :	C4H6Cl2N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WVMYADUEIGDCQS-UHFFFAOYSA-N
M.W :	201.01	Pubchem ID :	71464029
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	40.17
TPSA :	64.47 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) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	0.46
Log Po/w (WLOGP) :	1.36
Log Po/w (MLOGP) :	-1.08
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	3.34 mg/ml ; 0.0166 mol/l
Class :	Very soluble
Log S (Ali) :	-1.38
Solubility :	8.33 mg/ml ; 0.0415 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.3
Solubility :	1.01 mg/ml ; 0.005 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

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

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