Canonical Smiles : CC1CC(C(=O)C2(C1CC3C4(C2C(C(=O)C(C4CC(=O)O3)C)OC(=O)C)C)C)O
Inchi Key : HTUPNZUADSZJNJ-WGRRCHGUSA-N
IUPAC : [(1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-4-hydroxy-2,6,14,17-tetramethyl-3,11,15-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate
Pubchem ID : 460540
Smiles : CC1CC(C(=O)C2(C1CC3C4(C2C(C(=O)C(C4CC(=O)O3)C)OC(=O)C)C)C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 406.2
Volume : 405.828
Density : 1.001
nHA : 7
nHD : 1
nRot : 2
nRing : 4
Max Ring : 16
nHet: 7
fChar : 0
nRig : 24
Flexibility : 0.083
Stereo Centers : 10
TPSA : 106.97
logS : -2.894
logP: 1.557
logD7.4 : 0.481
ABSORPTION
Caco-2 Permeability : -4.961
MDCK Permeability : 0.0000558279
Pgp-inhibitor : 0.953
Pgp-substrate : 0.591
HIA : 0.022
F20% : 0.01
F30% : 0.061
DISTRIBUTION
PPB : 0.497953
VD : 0.489
BBB Penetration : 0.913
Fu : 0.510942
METABOLISM
CYP 1A2 inhibitor : 0.004
CYP 1A2 substrate : 0.088
CYP 2C19 inhibitor : 0.006
CYP 2C19 substrate : 0.49
CYP 2C9 inhibitor : 0.009
CYP 2C9 substrate : 0.115
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.147
CYP 3A4 inhibitor : 0.068
CYP 3A4 substrate : 0.393
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MEDICINAL CHEMISTRY
QED : 0.66
SAscore : 5.227
Fsp : 0.818
MCE-18 : 79.5
NPscore : 2.896
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.014
H-HT : 0.712
DILI : 0.886
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.62
FDAMDD : 0.244
Skin Sensitization : 0.039
Carcinogencity : 0.01
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.537
Bioconcentration Factor : 0.957
IGC50 : 4.554
LC50FM : 6.417
LC50DM : 7.68
NR-AR : 0.02
NR-AR-LBD: 0.081
NR-AhR : 0.019
NR-Aromatase : 0.003
NR-ER : 0.046
NR-ER-LBD : 0.565
NR-PPAR-gamma : 0.145
SR-ARE : 0.024
SR-ATAD5 : 0.047
SR-HSE : 0.007
SR-MMP : 0.603
SR-p53 : 0.014
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 8.814
t1/2 : 0.341
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