Ethyl 5-(5-bromothiophen-2-yl)-1H-pyrazole-3-carboxylate

Introduction

CAS No. :	2248181-61-3	MDL No. :	MFCD31698376
Formula :	C10H9BrN2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NPOMLOPZUYNICW-UHFFFAOYSA-N
M.W :	301.16	Pubchem ID :	134691837
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
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 :	65.69
TPSA :	83.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	3.08
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	4.08
Consensus Log Po/w :	2.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.9
Solubility :	0.0377 mg/ml ; 0.000125 mol/l
Class :	Soluble
Log S (Ali) :	-4.59
Solubility :	0.00777 mg/ml ; 0.0000258 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.34
Solubility :	0.0136 mg/ml ; 0.0000453 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.9

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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