Canonical Smiles : CC12COC3C1C(C(CC2O)O)(C4CC(=O)C5(C(CC=C5C4(C3O)C)C6=COC=C6)C)C
Inchi Key : MWPUYUVXTZFYJY-CINZLWFVSA-N
IUPAC : (1R,2R,5R,6S,10R,11S,12R,15R,16R,18S,19R)-6-(furan-3-yl)-11,16,18-trihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-4-one
Pubchem ID : 101306757
Smiles : CC12C(=O)CC3C(C)(C1=CCC2c1ccoc1)C(O)C1OCC2(C)C(O)CC(O)C3(C)C12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 442.24
Volume : 449.109
Density : 0.985
nHA : 6
nHD : 3
nRot : 1
nRing : 6
Max Ring : 18
nHet: 6
fChar : 0
nRig : 29
Flexibility : 0.034
Stereo Centers : 11
TPSA : 100.13
logS : -4.042
logP: 1.947
logD7.4 : 2.202
ABSORPTION
Caco-2 Permeability : -4.945
MDCK Permeability : 0.0000520515
Pgp-inhibitor : 0.244
Pgp-substrate : 0.117
HIA : 0.462
F20% : 0.093
F30% : 0.536
DISTRIBUTION
PPB : 0.794316
VD : 1.492
BBB Penetration : 0.976
Fu : 0.248482
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.377
CYP 2C19 inhibitor : 0.008
CYP 2C19 substrate : 0.811
CYP 2C9 inhibitor : 0.019
CYP 2C9 substrate : 0.106
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.147
CYP 3A4 inhibitor : 0.41
CYP 3A4 substrate : 0.477
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MEDICINAL CHEMISTRY
QED : 0.579
SAscore : 5.583
Fsp : 0.731
MCE-18 : 146.667
NPscore : 3.373
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.001
H-HT : 0.199
DILI : 0.031
AMES Toxicity : 0.02
Rat Oral Acute Toxicity : 0.945
FDAMDD : 0.922
Skin Sensitization : 0.01
Carcinogencity : 0.293
Eye Corrosion : 0.003
Eye Irritation : 0.03
Respiratory Toxicity : 0.982
Bioconcentration Factor : 0.848
IGC50 : 4.327
LC50FM : 6.437
LC50DM : 6.515
NR-AR : 0.022
NR-AR-LBD: 0.01
NR-AhR : 0.007
NR-Aromatase : 0.696
NR-ER : 0.13
NR-ER-LBD : 0.095
NR-PPAR-gamma : 0.401
SR-ARE : 0.272
SR-ATAD5 : 0.06
SR-HSE : 0.026
SR-MMP : 0.888
SR-p53 : 0.048
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.983
t1/2 : 0.069
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