5-Methoxy-1-methyl-1H-pyrazole-3-carboxylic acid

Introduction

CAS No. :	139297-51-1	MDL No. :	MFCD13175000
Formula :	C6H8N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SXCXVIBZRADHQB-UHFFFAOYSA-N
M.W :	156.14	Pubchem ID :	14987887
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.94
TPSA :	64.35 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) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.17
Log Po/w (XLOGP3) :	0.4
Log Po/w (WLOGP) :	0.13
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	-0.29
Consensus Log Po/w :	0.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.26
Solubility :	8.49 mg/ml ; 0.0544 mol/l
Class :	Very soluble
Log S (Ali) :	-1.32
Solubility :	7.51 mg/ml ; 0.0481 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.28
Solubility :	81.2 mg/ml ; 0.52 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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