3-Vinylthiophene

Introduction

CAS No. :	13679-64-6	MDL No. :	MFCD07438049
Formula :	C6H6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BOJMHHBWYPDQQH-UHFFFAOYSA-N
M.W :	110.18	Pubchem ID :	10887853
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.41
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) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	2.46
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	1.82
Log Po/w (SILICOS-IT) :	3.32
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.321 mg/ml ; 0.00291 mol/l
Class :	Soluble
Log S (Ali) :	-2.7
Solubility :	0.221 mg/ml ; 0.00201 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.05
Solubility :	0.984 mg/ml ; 0.00893 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P240-P241-P242-P243-P261-P264-P270-P271-P280-P301+P312-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	1993
Hazard Statements:	H225-H302-H312-H315-H319-H332-H335	Packing Group:	Ⅲ
GHS Pictogram:

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