Ethyl 3-amino-1-methyl-1H-pyrazole-4-carboxylate

Introduction

CAS No. :	21230-43-3	MDL No. :	MFCD00101268
Formula :	C7H11N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PVPKAOUYPAEICK-UHFFFAOYSA-N
M.W :	169.18	Pubchem ID :	252927
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.98
TPSA :	70.14 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) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	0.19
Log Po/w (MLOGP) :	0.18
Log Po/w (SILICOS-IT) :	-0.21
Consensus Log Po/w :	0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	6.51 mg/ml ; 0.0385 mol/l
Class :	Very soluble
Log S (Ali) :	-1.71
Solubility :	3.31 mg/ml ; 0.0195 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.91
Solubility :	20.7 mg/ml ; 0.122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

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

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