Methyl 3-amino-1H-pyrazole-4-carboxylate

Introduction

CAS No. :	29097-00-5	MDL No. :	MFCD02936636
Formula :	C5H7N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KGQFAPZUQKYADG-UHFFFAOYSA-N
M.W :	141.13	Pubchem ID :	272904
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	34.27
TPSA :	81.0 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) :	0.74
Log Po/w (XLOGP3) :	0.27
Log Po/w (WLOGP) :	-0.21
Log Po/w (MLOGP) :	-0.55
Log Po/w (SILICOS-IT) :	0.11
Consensus Log Po/w :	0.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.12
Solubility :	10.6 mg/ml ; 0.0753 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	4.14 mg/ml ; 0.0294 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.93
Solubility :	16.7 mg/ml ; 0.119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

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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