Methyl 4-amino-3-methyl-1H-pyrazole-5-carboxylate

Introduction

CAS No. :	1587700-52-4	MDL No. :	MFCD21601716
Formula :	C6H9N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WZWUUFNWOCWYJX-UHFFFAOYSA-N
M.W :	155.16	Pubchem ID :	83381359
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.24
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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	0.67
Log Po/w (WLOGP) :	0.09
Log Po/w (MLOGP) :	-0.58
Log Po/w (SILICOS-IT) :	0.52
Consensus Log Po/w :	0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	5.79 mg/ml ; 0.0373 mol/l
Class :	Very soluble
Log S (Ali) :	-1.95
Solubility :	1.75 mg/ml ; 0.0113 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.32
Solubility :	7.34 mg/ml ; 0.0473 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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