2-Ethyl-5-methylthiophene

Introduction

CAS No. :	40323-88-4	MDL No. :	MFCD00053128
Formula :	C7H10S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VOIVNYVBGCJFRW-UHFFFAOYSA-N
M.W :	126.22	Pubchem ID :	520990
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.06
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) :	-5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	2.84
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	3.74
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.196 mg/ml ; 0.00156 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.102 mg/ml ; 0.00081 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.8
Solubility :	0.198 mg/ml ; 0.00157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235	UN#:	1993
Hazard Statements:	H225-H315-H319	Packing Group:	Ⅱ
GHS Pictogram:

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