Ethyl 5-(thiophen-2-yl)isoxazole-3-carboxylate

Introduction

CAS No. :	90924-54-2	MDL No. :	MFCD02090509
Formula :	C10H9NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YPIUQIUZEYMWAX-UHFFFAOYSA-N
M.W :	223.25	Pubchem ID :	2745138
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.9
TPSA :	80.57 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) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	2.58
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	3.27
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.9
Solubility :	0.279 mg/ml ; 0.00125 mol/l
Class :	Soluble
Log S (Ali) :	-3.63
Solubility :	0.0523 mg/ml ; 0.000234 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.51
Solubility :	0.0684 mg/ml ; 0.000306 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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