110851-66-6 3-Tetradecylthiophene

Introduction

CAS No. :	110851-66-6	MDL No. :	MFCD09750675
Formula :	C18H32S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CAEIOINMYGTXNS-UHFFFAOYSA-N
M.W :	280.51	Pubchem ID :	14900816
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.78
Num. rotatable bonds :	13
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	91.78
TPSA :	28.24 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.86
Log Po/w (XLOGP3) :	9.32
Log Po/w (WLOGP) :	6.99
Log Po/w (MLOGP) :	5.31
Log Po/w (SILICOS-IT) :	7.81
Consensus Log Po/w :	6.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.79
Solubility :	0.0000458 mg/ml ; 0.000000163 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.82
Solubility :	0.0000000429 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.31
Solubility :	0.0000136 mg/ml ; 0.0000000486 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.13

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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