119269-24-8 3-Hexadecylthiophene

Introduction

CAS No. :	119269-24-8	MDL No. :	MFCD07368973
Formula :	C20H36S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FRVZSODZVJPMKO-UHFFFAOYSA-N
M.W :	308.56	Pubchem ID :	2769638
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.8
Num. rotatable bonds :	15
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	101.39
TPSA :	28.24 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-0.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.33
Log Po/w (XLOGP3) :	10.4
Log Po/w (WLOGP) :	7.77
Log Po/w (MLOGP) :	5.77
Log Po/w (SILICOS-IT) :	8.64
Consensus Log Po/w :	7.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.49
Solubility :	0.00000996 mg/ml ; 0.0000000323 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.94
Solubility :	0.0000000036 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-8.11
Solubility :	0.0000024 mg/ml ; 0.0000000078 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.36

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302+H312+H332	Packing Group:
GHS Pictogram:

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