Methyl 3-hydroxy-4,5-dimethylthiophene-2-carboxylate

Introduction

CAS No. :	32822-84-7	MDL No. :	MFCD15071706
Formula :	C8H10O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UKXGHKYPVCZEIW-UHFFFAOYSA-N
M.W :	186.23	Pubchem ID :	54691275
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.38
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.55
TPSA :	74.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	2.8
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.9
Solubility :	0.233 mg/ml ; 0.00125 mol/l
Class :	Soluble
Log S (Ali) :	-3.98
Solubility :	0.0197 mg/ml ; 0.000106 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.94
Solubility :	2.12 mg/ml ; 0.0114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

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

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