5-Amino-1-methyl-1H-pyrazole-4-carboxylic acid

Introduction

CAS No. :	4058-91-7	MDL No. :	MFCD00973833
Formula :	C5H7N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NVRCXLPKLCKSSN-UHFFFAOYSA-N
M.W :	141.13	Pubchem ID :	313342
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	34.85
TPSA :	81.14 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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.53
Log Po/w (XLOGP3) :	-0.04
Log Po/w (WLOGP) :	-0.29
Log Po/w (MLOGP) :	-0.55
Log Po/w (SILICOS-IT) :	-0.95
Consensus Log Po/w :	-0.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.99
Solubility :	14.3 mg/ml ; 0.101 mol/l
Class :	Very soluble
Log S (Ali) :	-1.21
Solubility :	8.63 mg/ml ; 0.0611 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.21
Solubility :	231.0 mg/ml ; 1.64 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

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

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