Canonical Smiles : Cc1C=C(C(=O)C2(C1Cc3C4(C2C(C(C(C4Cc(=O)O3)(C)O)Oc)O)C)C)Oc
Inchi Key : Ofopxafbczqtfu-Koefxmdhsa-N
IUPAC : (1S,2S,6S,7S,9R,13R,14S,15R,16S,17R)-14,16-Dihydroxy-4,15-Dimethoxy-2,6,14,17-Tetramethyl-10-Oxatetracyclo[7.7.1.02,7.013,17]Heptadec-4-Ene-3,11-Dione
Pubchem ID : 21125501
Smiles : COC1=CC(C)C2CC3OC(=O)CC4C(C)(O)C(OC)C(O)C(C2(C)C1=O)C34C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 408.21
Volume : 408.465
Density : 0.999
nHA : 7
nHD : 2
nRot : 2
nRing : 4
Max Ring : 16
nHet: 7
fChar : 0
nRig : 22
Flexibility : 0.091
Stereo Centers : 10
TPSA : 102.29
logS : -3.197
logP: 1.193
logD7.4 : 1.076
ABSORPTION
Caco-2 Permeability : -4.761
MDCK Permeability : 0.000034097
Pgp-inhibitor : 0.999
Pgp-substrate : 0.133
HIA : 0.127
F20% : 0.06
F30% : 0.972
DISTRIBUTION
PPB : 0.663149
VD : 1.106
BBB Penetration : 0.981
Fu : 0.34805
METABOLISM
CYP 1A2 inhibitor : 0.004
CYP 1A2 substrate : 0.435
CYP 2C19 inhibitor : 0.006
CYP 2C19 substrate : 0.856
CYP 2C9 inhibitor : 0.008
CYP 2C9 substrate : 0.067
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.176
CYP 3A4 inhibitor : 0.254
CYP 3A4 substrate : 0.561
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MEDICINAL CHEMISTRY
QED : 0.667
SAscore : 5.264
Fsp : 0.818
MCE-18 : 80.6
NPscore : 3.57
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.028
H-HT : 0.701
DILI : 0.046
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.271
FDAMDD : 0.892
Skin Sensitization : 0.075
Carcinogencity : 0.029
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.485
Bioconcentration Factor : 1.002
IGC50 : 3.796
LC50FM : 4.68
LC50DM : 6.074
NR-AR : 0.007
NR-AR-LBD: 0.008
NR-AhR : 0.004
NR-Aromatase : 0.008
NR-ER : 0.181
NR-ER-LBD : 0.738
NR-PPAR-gamma : 0.009
SR-ARE : 0.033
SR-ATAD5 : 0.046
SR-HSE : 0.01
SR-MMP : 0.557
SR-p53 : 0.076
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.747
t1/2 : 0.096
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