Canonical Smiles : CC(=CCCC(=CCCC(=CCOC1C(C(C(O1)C(CO)O)O)O)C)C)C
Inchi Key : LTOBEXYUIDDJGL-XGGJEREUSA-N
IUPAC : 2-(1,2-dihydroxyethyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxolane-3,4-diol
Pubchem ID : 91694681
Smiles : CC(=CCCC(=CCCC(=CCOC1C(C(C(O1)C(CO)O)O)O)C)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 384.25
Volume : 408.048
Density : 0.942
nHA : 6
nHD : 4
nRot : 11
nRing : 1
Max Ring : 5
nHet: 6
fChar : 0
nRig : 8
Flexibility : 1.375
Stereo Centers : 5
TPSA : 99.38
logS : -2.84
logP: 3.902
logD7.4 : 3.005
ABSORPTION
Caco-2 Permeability : -5.038
MDCK Permeability : 0.000051996
Pgp-inhibitor : 0.925
Pgp-substrate : 0.074
HIA : 0.756
F20% : 0.979
F30% : 0.978
DISTRIBUTION
PPB : 0.814885
VD : 1.214
BBB Penetration : 0.137
Fu : 0.107375
METABOLISM
CYP 1A2 inhibitor : 0.016
CYP 1A2 substrate : 0.059
CYP 2C19 inhibitor : 0.009
CYP 2C19 substrate : 0.11
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.628
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.067
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.079
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MEDICINAL CHEMISTRY
QED : 0.408
SAscore : 4.294
Fsp : 0.714
MCE-18 : 24.444
NPscore : 2.381
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.014
H-HT : 0.752
DILI : 0.028
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.019
FDAMDD : 0.005
Skin Sensitization : 0.202
Carcinogencity : 0.256
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.012
Bioconcentration Factor : 0.934
IGC50 : 2.062
LC50FM : 3.156
LC50DM : 5.905
NR-AR : 0.328
NR-AR-LBD: 0.004
NR-AhR : 0.006
NR-Aromatase : 0.038
NR-ER : 0.139
NR-ER-LBD : 0.117
NR-PPAR-gamma : 0.006
SR-ARE : 0.147
SR-ATAD5 : 0.012
SR-HSE : 0.275
SR-MMP : 0.232
SR-p53 : 0.007
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.399
t1/2 : 0.219
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