3-Butylthiophene

Introduction

CAS No. :	34722-01-5	MDL No. :	MFCD00143179
Formula :	C8H12S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KPOCSQCZXMATFR-UHFFFAOYSA-N
M.W :	140.25	Pubchem ID :	566339
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.71
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) :	-4.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	3.9
Log Po/w (WLOGP) :	3.09
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	3.92
Consensus Log Po/w :	3.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.38
Solubility :	0.0585 mg/ml ; 0.000417 mol/l
Class :	Soluble
Log S (Ali) :	-4.19
Solubility :	0.00903 mg/ml ; 0.0000644 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.0807 mg/ml ; 0.000575 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.03

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

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