Ethyl 3-methoxy-1H-pyrazole-4-carboxylate

Introduction

CAS No. :	478968-48-8	MDL No. :	MFCD13689107
Formula :	C7H10N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VXHCBKUFAXDEDI-UHFFFAOYSA-N
M.W :	170.17	Pubchem ID :	54415748
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.17
TPSA :	64.21 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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	0.59
Log Po/w (MLOGP) :	0.18
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	6.69 mg/ml ; 0.0393 mol/l
Class :	Very soluble
Log S (Ali) :	-1.67
Solubility :	3.66 mg/ml ; 0.0215 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.84
Solubility :	2.47 mg/ml ; 0.0145 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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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