Methyl 3-hydroxythiophene-2-carboxylate

Introduction

CAS No. :	5118-06-9	MDL No. :	MFCD00055642
Formula :	C6H6O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SEMVRXMFCHXUMD-UHFFFAOYSA-N
M.W :	158.18	Pubchem ID :	581127
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.62
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) :	-5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	1.98
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	0.29
Log Po/w (SILICOS-IT) :	1.89
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.31
Solubility :	0.782 mg/ml ; 0.00494 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.105 mg/ml ; 0.000667 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.16
Solubility :	11.1 mg/ml ; 0.07 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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