Diethyl pyridazine-3,4-dicarboxylate

Introduction

CAS No. :	16082-13-6	MDL No. :	MFCD11506290
Formula :	C10H12N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OKTDNBVRYCDLQR-UHFFFAOYSA-N
M.W :	224.21	Pubchem ID :	14596114
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.2
TPSA :	78.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	0.62
Log Po/w (WLOGP) :	0.83
Log Po/w (MLOGP) :	0.59
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	1.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.5
Solubility :	7.05 mg/ml ; 0.0315 mol/l
Class :	Very soluble
Log S (Ali) :	-1.84
Solubility :	3.24 mg/ml ; 0.0144 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.534 mg/ml ; 0.00238 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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