3-Dodecylthiophene

Introduction

CAS No. :	104934-52-3	MDL No. :	MFCD00130121
Formula :	C16H28S	Boiling Point :	No data available
Linear Structure Formula :	C4H3S(CH2)11CH3	InChI Key :	RFKWIEFTBMACPZ-UHFFFAOYSA-N
M.W :	252.46	Pubchem ID :	2733655
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.75
Num. rotatable bonds :	11
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	82.16
TPSA :	28.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.35
Log Po/w (XLOGP3) :	8.24
Log Po/w (WLOGP) :	6.21
Log Po/w (MLOGP) :	4.83
Log Po/w (SILICOS-IT) :	6.98
Consensus Log Po/w :	6.12

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.09
Solubility :	0.000206 mg/ml ; 0.000000816 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.69
Solubility :	0.00000051 mg/ml ; 0.000000002 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.51
Solubility :	0.0000778 mg/ml ; 0.000000308 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.91

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

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