Ethyl 5-amino-1-(pyridin-2-yl)-1H-pyrazole-4-carboxylate

Introduction

CAS No. :	69722-29-8	MDL No. :	MFCD01124472
Formula :	C11H12N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UPTKQJLYDVZTKJ-UHFFFAOYSA-N
M.W :	232.24	Pubchem ID :	742041
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.18
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.85
TPSA :	83.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.03
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	0.45
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.751 mg/ml ; 0.00324 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.27 mg/ml ; 0.00116 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.68
Solubility :	0.481 mg/ml ; 0.00207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

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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