Dimethyl 1-methyl-1H-pyrazole-3,5-dicarboxylate

Introduction

CAS No. :	33146-99-5	MDL No. :	MFCD08443806
Formula :	C8H10N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WGTJNBANTMXQHD-UHFFFAOYSA-N
M.W :	198.18	Pubchem ID :	12563617
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.05
TPSA :	70.42 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) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	-0.01
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	0.1
Consensus Log Po/w :	0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.45
Solubility :	6.98 mg/ml ; 0.0352 mol/l
Class :	Very soluble
Log S (Ali) :	-1.66
Solubility :	4.31 mg/ml ; 0.0217 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.95
Solubility :	22.0 mg/ml ; 0.111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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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