Canonical Smiles : CCOC1(C2(C(CC(=O)C3(C2C(CC4(C35C(O5)C(=O)OC4C6=COC=C6)C)O)C)C(O1)(C)C)C)C
Inchi Key : OERXTQGJPXKXCK-RKPRJSJTSA-N
IUPAC : (1R,2R,4S,7S,8S,10S,11R,12R,13S,16R)-13-ethoxy-7-(furan-3-yl)-10-hydroxy-1,8,12,13,15,15-hexamethyl-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecane-5,18-dione
Pubchem ID : 3013442
Smiles : CCOC1(C)OC(C)(C)C2CC(=O)C3(C)C(C(O)CC4(C)C(c5ccoc5)OC(=O)C5OC543)C21C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 488.24
Volume : 483.985
Density : 1.009
nHA : 8
nHD : 1
nRot : 3
nRing : 6
Max Ring : 18
nHet: 8
fChar : 0
nRig : 29
Flexibility : 0.103
Stereo Centers : 10
TPSA : 107.73
logS : -4.491
logP: 2.923
logD7.4 : 3.079
ABSORPTION
Caco-2 Permeability : -5.301
MDCK Permeability : 0.0000316895
Pgp-inhibitor : 0.996
Pgp-substrate : 0.012
HIA : 0.042
F20% : 0.968
F30% : 0.666
DISTRIBUTION
PPB : 0.804223
VD : 1.14
BBB Penetration : 0.99
Fu : 0.217679
METABOLISM
CYP 1A2 inhibitor : 0.004
CYP 1A2 substrate : 0.897
CYP 2C19 inhibitor : 0.04
CYP 2C19 substrate : 0.879
CYP 2C9 inhibitor : 0.088
CYP 2C9 substrate : 0.025
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.196
CYP 3A4 inhibitor : 0.677
CYP 3A4 substrate : 0.874
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MEDICINAL CHEMISTRY
QED : 0.508
SAscore : 5.973
Fsp : 0.778
MCE-18 : 199.833
NPscore : 3.208
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.001
H-HT : 0.136
DILI : 0.906
AMES Toxicity : 0.083
Rat Oral Acute Toxicity : 0.993
FDAMDD : 0.219
Skin Sensitization : 0.025
Carcinogencity : 0.942
Eye Corrosion : 0.003
Eye Irritation : 0.023
Respiratory Toxicity : 0.982
Bioconcentration Factor : 0.751
IGC50 : 3.134
LC50FM : 5.813
LC50DM : 5.853
NR-AR : 0.257
NR-AR-LBD: 0.158
NR-AhR : 0.012
NR-Aromatase : 0.887
NR-ER : 0.43
NR-ER-LBD : 0.361
NR-PPAR-gamma : 0.231
SR-ARE : 0.029
SR-ATAD5 : 0.051
SR-HSE : 0.007
SR-MMP : 0.9
SR-p53 : 0.684
Acute/Aquatic Toxicity Rule : 7
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 5
Non Biodegradable Rule : 3
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 13.848
t1/2 : 0.057
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