Canonical Smiles : CC1CC(C2C(CCCC2(C1(CCC3=CC(=O)OC3)O)C)(C)C)OC(=O)C
Inchi Key : FBWWXAGANVJTLU-HEXLTJKYSA-N
IUPAC : [(1R,3R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
Pubchem ID : 21636178
Smiles : CC(=O)OC1CC(C)C(O)(CCc2coc(O)c2)C2(C)CCCC(C)(C)C12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 378.24
Volume : 399.441
Density : 0.947
nHA : 5
nHD : 2
nRot : 5
nRing : 3
Max Ring : 10
nHet: 5
fChar : 0
nRig : 17
Flexibility : 0.294
Stereo Centers : 5
TPSA : 79.9
logS : -4.754
logP: 4.028
logD7.4 : 4.365
ABSORPTION
Caco-2 Permeability : -4.781
MDCK Permeability : 0.000021886
Pgp-inhibitor : 0.054
Pgp-substrate : 0.001
HIA : 0.031
F20% : 0.031
F30% : 0.794
DISTRIBUTION
PPB : 0.960605
VD : 1.473
BBB Penetration : 0.713
Fu : 0.0618074
METABOLISM
CYP 1A2 inhibitor : 0.021
CYP 1A2 substrate : 0.108
CYP 2C19 inhibitor : 0.054
CYP 2C19 substrate : 0.626
CYP 2C9 inhibitor : 0.254
CYP 2C9 substrate : 0.877
CYP 2D6 inhibitor : 0.041
CYP 2D6 substrate : 0.697
CYP 3A4 inhibitor : 0.247
CYP 3A4 substrate : 0.302
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MEDICINAL CHEMISTRY
QED : 0.757
SAscore : 4.683
Fsp : 0.773
MCE-18 : 84.308
NPscore : 2.805
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.032
H-HT : 0.252
DILI : 0.049
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.881
FDAMDD : 0.328
Skin Sensitization : 0.075
Carcinogencity : 0.082
Eye Corrosion : 0.003
Eye Irritation : 0.015
Respiratory Toxicity : 0.803
Bioconcentration Factor : 1.546
IGC50 : 4.171
LC50FM : 5.302
LC50DM : 5.777
NR-AR : 0.433
NR-AR-LBD: 0.015
NR-AhR : 0.004
NR-Aromatase : 0.747
NR-ER : 0.199
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.059
SR-ARE : 0.295
SR-ATAD5 : 0.007
SR-HSE : 0.564
SR-MMP : 0.931
SR-p53 : 0.165
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 11.932
t1/2 : 0.262
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