Canonical Smiles : CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C)C)C)C)C
Inchi Key : BIWLELKAFXRPDE-WTXAYMOSSA-N
IUPAC : (6E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene
Pubchem ID : 5280788
Smiles : CC(C)=CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 540.47
Volume : 671.395
Density : 0.805
nHA : 0
nHD : 0
nRot : 18
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 11
Flexibility : 1.636
Stereo Centers : 0
TPSA : 0
logS : -7.536
logP: 12.135
logD7.4 : 6.763
ABSORPTION
Caco-2 Permeability : -5.34
MDCK Permeability : 0.00000900912
Pgp-inhibitor : 0.977
Pgp-substrate : 0.608
HIA : 0.01
F20% : 0.248
F30% : 0.929
DISTRIBUTION
PPB : 0.958412
VD : 10.296
BBB Penetration : 0.001
Fu : 0.0346784
METABOLISM
CYP 1A2 inhibitor : 0.261
CYP 1A2 substrate : 0.192
CYP 2C19 inhibitor : 0.088
CYP 2C19 substrate : 0.975
CYP 2C9 inhibitor : 0.052
CYP 2C9 substrate : 0.954
CYP 2D6 inhibitor : 0.153
CYP 2D6 substrate : 0.943
CYP 3A4 inhibitor : 0.134
CYP 3A4 substrate : 0.642
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MEDICINAL CHEMISTRY
QED : 0.12
SAscore : 3.48
Fsp : 0.45
MCE-18 : 0
NPscore : 1.225
Lipinski Rule : Rejected
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.9
H-HT : 0.99
DILI : 0.002
AMES Toxicity : 0.256
Rat Oral Acute Toxicity : 0.081
FDAMDD : 0.949
Skin Sensitization : 0.994
Carcinogencity : 0.059
Eye Corrosion : 0.003
Eye Irritation : 0.098
Respiratory Toxicity : 0.084
Bioconcentration Factor : 2.228
IGC50 : 5.406
LC50FM : 7.058
LC50DM : 6.376
NR-AR : 0
NR-AR-LBD: 0.002
NR-AhR : 0.081
NR-Aromatase : 0.127
NR-ER : 0.056
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.01
SR-ARE : 0.967
SR-ATAD5 : 0.004
SR-HSE : 0.958
SR-MMP : 0.902
SR-p53 : 0.966
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 1
EXCRETION
CL : 0.53
t1/2 : 0.03
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