Canonical Smiles : CC1CCC2C(C(=O)OC3C24C1CCC(O3)(OO4)C)C
Inchi Key : BLUAFEHZUWYNDE-NNWCWBAJSA-N
IUPAC : (1R,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
Pubchem ID : 68827
Smiles : CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 282.15
Volume : 275.085
Density : 1.026
nHA : 5
nHD : 0
nRot : 0
nRing : 5
Max Ring : 0
nHet: 5
fChar : 0
nRig : 20
Flexibility : 0
Stereo Centers : 7
TPSA : 53.99
logS : -4.713
logP: 3.161
logD7.4 : 3.058
ABSORPTION
Caco-2 Permeability : -4.705
MDCK Permeability : 0.0000532732
Pgp-inhibitor : 0.494
Pgp-substrate : 0
HIA : 0.002
F20% : 0.003
F30% : 0.031
DISTRIBUTION
PPB : 0.768927
VD : 1.965
BBB Penetration : 0.783
Fu : 0.212155
METABOLISM
CYP 1A2 inhibitor : 0.104
CYP 1A2 substrate : 0.966
CYP 2C19 inhibitor : 0.038
CYP 2C19 substrate : 0.918
CYP 2C9 inhibitor : 0.038
CYP 2C9 substrate : 0.072
CYP 2D6 inhibitor : 0.017
CYP 2D6 substrate : 0.787
CYP 3A4 inhibitor : 0.156
CYP 3A4 substrate : 0.446
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MEDICINAL CHEMISTRY
QED : 0.504
SAscore : 5.668
Fsp : 0.933
MCE-18 : 90.207
NPscore : 3.839
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.664
H-HT : 0.973
DILI : 0.681
AMES Toxicity : 0.583
Rat Oral Acute Toxicity : 0.263
FDAMDD : 0.1
Skin Sensitization : 0.202
Carcinogencity : 0.838
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.962
Bioconcentration Factor : 1.621
IGC50 : 3.219
LC50FM : 3.72
LC50DM : 5.706
NR-AR : 0.002
NR-AR-LBD: 0.349
NR-AhR : 0.004
NR-Aromatase : 0.031
NR-ER : 0.08
NR-ER-LBD : 0.826
NR-PPAR-gamma : 0.013
SR-ARE : 0.039
SR-ATAD5 : 0.096
SR-HSE : 0.077
SR-MMP : 0.212
SR-p53 : 0.947
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 15.543
t1/2 : 0.068
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