Ethyl 5-amino-1-(4-fluorophenyl)-1H-pyrazole-3-carboxylate

Introduction

CAS No. :	1264046-99-2	MDL No. :	MFCD07388410
Formula :	C12H12FN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MILOBAIYUXUZQJ-UHFFFAOYSA-N
M.W :	249.24	Pubchem ID :	14994510
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.17
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.01
TPSA :	70.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	2.2
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.274 mg/ml ; 0.0011 mol/l
Class :	Soluble
Log S (Ali) :	-3.31
Solubility :	0.123 mg/ml ; 0.000493 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.116 mg/ml ; 0.000463 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

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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