4,4'-Didodecyl-2,2'-bithiophene

Introduction

CAS No. :	345633-76-3	MDL No. :	MFCD24539449
Formula :	C32H54S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DWWZELSEBSRUMM-UHFFFAOYSA-N
M.W :	502.90	Pubchem ID :	21917265
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.75
Num. rotatable bonds :	23
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	163.32
TPSA :	56.48 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	1.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	7.95
Log Po/w (XLOGP3) :	15.41
Log Po/w (WLOGP) :	12.4
Log Po/w (MLOGP) :	7.99
Log Po/w (SILICOS-IT) :	14.55
Consensus Log Po/w :	11.66

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-11.37
Solubility :	0.0000000022 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-16.73
Solubility :	0.0 mg/ml ; 1.87e-17 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-12.95
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.06

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

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