1363383-02-1 Methyl 5-methylpyridazine-4-carboxylate

Introduction

CAS No. :	1363383-02-1	MDL No. :	MFCD23105876
Formula :	C7H8N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DCIQBLDYLPVQMX-UHFFFAOYSA-N
M.W :	152.15	Pubchem ID :	72207719
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.28
TPSA :	52.08 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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	0.06
Log Po/w (WLOGP) :	0.57
Log Po/w (MLOGP) :	0.29
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.09
Solubility :	12.3 mg/ml ; 0.0808 mol/l
Class :	Very soluble
Log S (Ali) :	-0.71
Solubility :	29.9 mg/ml ; 0.196 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.1
Solubility :	1.21 mg/ml ; 0.00796 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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