Canonical Smiles : CC12C(CC=C(C1=O)OC)CC3C4(C2C(C(C(C4CC(=O)O3)(C)O)OC)O)C
Inchi Key : YTNUXZDLYRIWMT-KPSNQCJISA-N
IUPAC : (1S,2S,7R,9R,13R,14S,15R,16S,17R)-14,16-dihydroxy-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione
Pubchem ID : 101599480
Smiles : COC1=CCC2CC3OC(=O)CC4C(C)(O)C(OC)C(O)C(C2(C)C1=O)C34C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 394.2
Volume : 391.169
Density : 1.008
nHA : 7
nHD : 2
nRot : 2
nRing : 4
Max Ring : 16
nHet: 7
fChar : 0
nRig : 22
Flexibility : 0.091
Stereo Centers : 9
TPSA : 102.29
logS : -2.761
logP: 0.966
logD7.4 : 0.899
ABSORPTION
Caco-2 Permeability : -4.699
MDCK Permeability : 0.0000387346
Pgp-inhibitor : 0.999
Pgp-substrate : 0.177
HIA : 0.264
F20% : 0.687
F30% : 0.978
DISTRIBUTION
PPB : 0.4635
VD : 1.09
BBB Penetration : 0.983
Fu : 0.478525
METABOLISM
CYP 1A2 inhibitor : 0.003
CYP 1A2 substrate : 0.402
CYP 2C19 inhibitor : 0.007
CYP 2C19 substrate : 0.818
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.078
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.212
CYP 3A4 inhibitor : 0.15
CYP 3A4 substrate : 0.389
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MEDICINAL CHEMISTRY
QED : 0.679
SAscore : 5.219
Fsp : 0.81
MCE-18 : 78.947
NPscore : 3.188
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 : 0.021
H-HT : 0.684
DILI : 0.022
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.226
FDAMDD : 0.845
Skin Sensitization : 0.057
Carcinogencity : 0.027
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.533
Bioconcentration Factor : 1.023
IGC50 : 3.685
LC50FM : 4.467
LC50DM : 5.763
NR-AR : 0.016
NR-AR-LBD: 0.017
NR-AhR : 0.008
NR-Aromatase : 0.013
NR-ER : 0.112
NR-ER-LBD : 0.432
NR-PPAR-gamma : 0.022
SR-ARE : 0.028
SR-ATAD5 : 0.05
SR-HSE : 0.013
SR-MMP : 0.372
SR-p53 : 0.144
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 : 6.541
t1/2 : 0.128
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