Methyl 5-(2-hydroxyethyl)thiophene-2-carboxylate

Introduction

CAS No. :	160744-13-8	MDL No. :	MFCD12911672
Formula :	C8H10O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AWHZEVJFJOIQBV-UHFFFAOYSA-N
M.W :	186.23	Pubchem ID :	10845237
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.53
TPSA :	74.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	1.4
Log Po/w (WLOGP) :	1.07
Log Po/w (MLOGP) :	0.71
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	1.56

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.92
Solubility :	2.23 mg/ml ; 0.012 mol/l
Class :	Very soluble
Log S (Ali) :	-2.57
Solubility :	0.496 mg/ml ; 0.00267 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.98
Solubility :	1.95 mg/ml ; 0.0105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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