Canonical Smiles : CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C
Inchi Key : YYGNTYWPHWGJRM-AAJYLUCBSA-N
IUPAC : (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
Pubchem ID : 638072
Smiles : CC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 410.39
Volume : 511.617
Density : 0.802
nHA : 0
nHD : 0
nRot : 15
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 6
Flexibility : 2.5
Stereo Centers : 0
TPSA : 0
logS : -7.149
logP: 12.248
logD7.4 : 6.663
ABSORPTION
Caco-2 Permeability : -4.705
MDCK Permeability : 0.00000886753
Pgp-inhibitor : 0.03
Pgp-substrate : 0.012
HIA : 0.005
F20% : 0.999
F30% : 0.998
DISTRIBUTION
PPB : 0.86484
VD : 12.026
BBB Penetration : 0.019
Fu : 0.0423645
METABOLISM
CYP 1A2 inhibitor : 0.354
CYP 1A2 substrate : 0.11
CYP 2C19 inhibitor : 0.237
CYP 2C19 substrate : 0.074
CYP 2C9 inhibitor : 0.599
CYP 2C9 substrate : 0.956
CYP 2D6 inhibitor : 0.021
CYP 2D6 substrate : 0.025
CYP 3A4 inhibitor : 0.561
CYP 3A4 substrate : 0.109
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MEDICINAL CHEMISTRY
QED : 0.186
SAscore : 2.804
Fsp : 0.6
MCE-18 : 0
NPscore : 0.956
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.183
H-HT : 0.982
DILI : 0.02
AMES Toxicity : 0
Rat Oral Acute Toxicity : 0.002
FDAMDD : 0.033
Skin Sensitization : 0.979
Carcinogencity : 0.131
Eye Corrosion : 0.01
Eye Irritation : 0.766
Respiratory Toxicity : 0.001
Bioconcentration Factor : 3.131
IGC50 : 4.38
LC50FM : 6.544
LC50DM : 5.935
NR-AR : 0.008
NR-AR-LBD: 0.004
NR-AhR : 0.013
NR-Aromatase : 0.086
NR-ER : 0.045
NR-ER-LBD : 0.603
NR-PPAR-gamma : 0.009
SR-ARE : 0.578
SR-ATAD5 : 0.002
SR-HSE : 0.774
SR-MMP : 0.592
SR-p53 : 0.002
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 13.462
t1/2 : 0.005
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