Canonical Smiles : Cc(=Cccc(=Cc=Cc(=Cc=Cc(=Cc=Cc=C(C)C=Cc=C(C)C=Cc=C(C)Ccc=C(C)C)C)C)C)C
Inchi Key : Oaijszizwzsqbc-Gyzmgtaesa-N
IUPAC : (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-Octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-Tridecaene
Pubchem ID : 446925
Smiles : CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 536.44
Volume : 666.122
Density : 0.805
nHA : 0
nHD : 0
nRot : 16
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 13
Flexibility : 1.231
Stereo Centers : 0
TPSA : 0
logS : -7.642
logP: 11.072
logD7.4 : 5.961
ABSORPTION
Caco-2 Permeability : -5.708
MDCK Permeability : 0.0000117262
Pgp-inhibitor : 0.998
Pgp-substrate : 0.758
HIA : 0.02
F20% : 0.004
F30% : 0.113
DISTRIBUTION
PPB : 0.994354
VD : 7.268
BBB Penetration : 0.001
Fu : 0.0541996
METABOLISM
CYP 1A2 inhibitor : 0.266
CYP 1A2 substrate : 0.521
CYP 2C19 inhibitor : 0.057
CYP 2C19 substrate : 0.987
CYP 2C9 inhibitor : 0.026
CYP 2C9 substrate : 0.793
CYP 2D6 inhibitor : 0.229
CYP 2D6 substrate : 0.98
CYP 3A4 inhibitor : 0.018
CYP 3A4 substrate : 0.911
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MEDICINAL CHEMISTRY
QED : 0.136
SAscore : 3.566
Fsp : 0.35
MCE-18 : 0
NPscore : 1.083
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 : 0.852
H-HT : 0.973
DILI : 0.001
AMES Toxicity : 0.393
Rat Oral Acute Toxicity : 0.218
FDAMDD : 0.948
Skin Sensitization : 0.997
Carcinogencity : 0.026
Eye Corrosion : 0.003
Eye Irritation : 0.398
Respiratory Toxicity : 0.113
Bioconcentration Factor : 2.187
IGC50 : 5.681
LC50FM : 7.161
LC50DM : 6.784
NR-AR : 0
NR-AR-LBD: 0.001
NR-AhR : 0.174
NR-Aromatase : 0.025
NR-ER : 0.051
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.008
SR-ARE : 0.996
SR-ATAD5 : 0.006
SR-HSE : 0.937
SR-MMP : 0.888
SR-p53 : 0.987
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 : -0.286
t1/2 : 0.137
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