Ethyl 1-(pyridin-3-yl)-1H-pyrazole-4-carboxylate

Introduction

CAS No. :	741717-60-2	MDL No. :	MFCD27928197
Formula :	C11H11N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HTSHJGDGVAEYCN-UHFFFAOYSA-N
M.W :	217.22	Pubchem ID :	11160257
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.18
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.45
TPSA :	57.01 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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	1.04
Log Po/w (WLOGP) :	1.44
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.78 mg/ml ; 0.00819 mol/l
Class :	Soluble
Log S (Ali) :	-1.83
Solubility :	3.23 mg/ml ; 0.0149 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.197 mg/ml ; 0.000906 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

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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