Canonical Smiles : CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C(C4OC(=O)C)C(C=CC5=O)(C)C(=O)OC)C)CC(=O)OC)C
Inchi Key : NHOIBRJOQAYBJT-IMGVWCFESA-N
IUPAC : methyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-13-(furan-3-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate
Pubchem ID : 108058
Smiles : CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C(C4OC(=O)C)C(C=CC5=O)(C)C(=O)OC)C)CC(=O)OC)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 540.24
Volume : 542.674
Density : 0.996
nHA : 9
nHD : 0
nRot : 8
nRing : 5
Max Ring : 16
nHet: 9
fChar : 0
nRig : 28
Flexibility : 0.286
Stereo Centers : 9
TPSA : 118.34
logS : -4.938
logP: 2.549
logD7.4 : 2.86
ABSORPTION
Caco-2 Permeability : -5.164
MDCK Permeability : 0.0000558324
Pgp-inhibitor : 1
Pgp-substrate : 0.915
HIA : 0.38
F20% : 0.971
F30% : 0.976
DISTRIBUTION
PPB : 0.897853
VD : 2.235
BBB Penetration : 0.896
Fu : 0.0879801
METABOLISM
CYP 1A2 inhibitor : 0.007
CYP 1A2 substrate : 0.684
CYP 2C19 inhibitor : 0.401
CYP 2C19 substrate : 0.73
CYP 2C9 inhibitor : 0.628
CYP 2C9 substrate : 0.025
CYP 2D6 inhibitor : 0.03
CYP 2D6 substrate : 0.063
CYP 3A4 inhibitor : 0.927
CYP 3A4 substrate : 0.888
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MEDICINAL CHEMISTRY
QED : 0.311
SAscore : 5.314
Fsp : 0.6
MCE-18 : 126.417
NPscore : 2.853
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.037
H-HT : 0.506
DILI : 0.251
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.98
FDAMDD : 0.939
Skin Sensitization : 0.018
Carcinogencity : 0.541
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.971
Bioconcentration Factor : 1.3
IGC50 : 4.455
LC50FM : 6.521
LC50DM : 6.678
NR-AR : 0.049
NR-AR-LBD: 0.384
NR-AhR : 0.013
NR-Aromatase : 0.663
NR-ER : 0.129
NR-ER-LBD : 0.845
NR-PPAR-gamma : 0.777
SR-ARE : 0.844
SR-ATAD5 : 0.56
SR-HSE : 0.778
SR-MMP : 0.647
SR-p53 : 0.937
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 13.92
t1/2 : 0.037
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