Ethyl 5-(2-Thienyl)pyrazole-3-carboxylate

Introduction

CAS No. :	121195-03-7	MDL No. :	MFCD00099767
Formula :	C10H10N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NTCRDZSJYGZRIE-UHFFFAOYSA-N
M.W :	222.26	Pubchem ID :	2736478
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.99
TPSA :	83.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	3.4
Consensus Log Po/w :	2.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.351 mg/ml ; 0.00158 mol/l
Class :	Soluble
Log S (Ali) :	-3.53
Solubility :	0.0656 mg/ml ; 0.000295 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.51
Solubility :	0.0687 mg/ml ; 0.000309 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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