2,5-Dimethylthiophene

Introduction

CAS No. :	638-02-8	MDL No. :	MFCD00005452
Formula :	C6H8S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GWQOOADXMVQEFT-UHFFFAOYSA-N
M.W :	112.19	Pubchem ID :	12514
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.25
TPSA :	28.24 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) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	3.46
Consensus Log Po/w :	2.44

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.298 mg/ml ; 0.00265 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.26 mg/ml ; 0.00232 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	0.467 mg/ml ; 0.00416 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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