Canonical Smiles : CC1C=C(C(=O)C2(C1CC3C4(C2C(C(C(C4CC(=O)O3)C)OC)O)C)C)OC
Inchi Key : DCUOEDHQKMLWHI-PJZZLEGSSA-N
IUPAC : (1S,2S,6S,7S,9R,13S,14R,15S,16S,17S)-16-hydroxy-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 : 12313347
Smiles : COC1=CC(C)C2CC3OC(=O)CC4C(C)C(OC)C(O)C(C2(C)C1=O)C34C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 392.22
Volume : 399.674
Density : 0.981
nHA : 6
nHD : 1
nRot : 2
nRing : 4
Max Ring : 16
nHet: 6
fChar : 0
nRig : 22
Flexibility : 0.091
Stereo Centers : 10
TPSA : 82.06
logS : -3.96
logP: 1.743
logD7.4 : 1.838
ABSORPTION
Caco-2 Permeability : -4.767
MDCK Permeability : 0.0000319205
Pgp-inhibitor : 0.998
Pgp-substrate : 0.032
HIA : 0.046
F20% : 0.017
F30% : 0.951
DISTRIBUTION
PPB : 0.799358
VD : 0.862
BBB Penetration : 0.975
Fu : 0.152405
METABOLISM
CYP 1A2 inhibitor : 0.007
CYP 1A2 substrate : 0.436
CYP 2C19 inhibitor : 0.012
CYP 2C19 substrate : 0.917
CYP 2C9 inhibitor : 0.017
CYP 2C9 substrate : 0.07
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.236
CYP 3A4 inhibitor : 0.453
CYP 3A4 substrate : 0.61
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MEDICINAL CHEMISTRY
QED : 0.727
SAscore : 5.281
Fsp : 0.818
MCE-18 : 75.4
NPscore : 3.459
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.031
H-HT : 0.633
DILI : 0.084
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.299
FDAMDD : 0.849
Skin Sensitization : 0.102
Carcinogencity : 0.024
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.482
Bioconcentration Factor : 1.489
IGC50 : 4.065
LC50FM : 4.784
LC50DM : 6.722
NR-AR : 0.008
NR-AR-LBD: 0.007
NR-AhR : 0.002
NR-Aromatase : 0.007
NR-ER : 0.401
NR-ER-LBD : 0.899
NR-PPAR-gamma : 0.006
SR-ARE : 0.03
SR-ATAD5 : 0.027
SR-HSE : 0.021
SR-MMP : 0.493
SR-p53 : 0.083
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 : 14.403
t1/2 : 0.086
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