Canonical Smiles : CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC)OCO3
Inchi Key : RTZKSTLPRTWFEV-QWHCGFSZSA-N
IUPAC : (9S,10R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene
Pubchem ID : 174277
Smiles : COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)CC(C)C(C)C2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 400.19
Volume : 409.061
Density : 0.978
nHA : 6
nHD : 0
nRot : 4
nRing : 4
Max Ring : 19
nHet: 6
fChar : 0
nRig : 22
Flexibility : 0.182
Stereo Centers : 2
TPSA : 55.38
logS : -6.266
logP: 4.564
logD7.4 : 4.001
ABSORPTION
Caco-2 Permeability : -4.731
MDCK Permeability : 0.0000256399
Pgp-inhibitor : 0.953
Pgp-substrate : 0
HIA : 0.003
F20% : 0.001
F30% : 0.082
DISTRIBUTION
PPB : 0.866173
VD : 1.003
BBB Penetration : 0.047
Fu : 0.034804
METABOLISM
CYP 1A2 inhibitor : 0.163
CYP 1A2 substrate : 0.975
CYP 2C19 inhibitor : 0.947
CYP 2C19 substrate : 0.923
CYP 2C9 inhibitor : 0.575
CYP 2C9 substrate : 0.923
CYP 2D6 inhibitor : 0.023
CYP 2D6 substrate : 0.923
CYP 3A4 inhibitor : 0.902
CYP 3A4 substrate : 0.891
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MEDICINAL CHEMISTRY
QED : 0.754
SAscore : 3.534
Fsp : 0.478
MCE-18 : 79.059
NPscore : 1.242
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.283
H-HT : 0.095
DILI : 0.789
AMES Toxicity : 0.099
Rat Oral Acute Toxicity : 0.05
FDAMDD : 0.071
Skin Sensitization : 0.521
Carcinogencity : 0.627
Eye Corrosion : 0.003
Eye Irritation : 0.062
Respiratory Toxicity : 0.235
Bioconcentration Factor : 2.613
IGC50 : 3.973
LC50FM : 5.645
LC50DM : 6.799
NR-AR : 0.298
NR-AR-LBD: 0.033
NR-AhR : 0.953
NR-Aromatase : 0.776
NR-ER : 0.055
NR-ER-LBD : 0.447
NR-PPAR-gamma : 0.001
SR-ARE : 0.538
SR-ATAD5 : 0.641
SR-HSE : 0.212
SR-MMP : 0.774
SR-p53 : 0.968
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 10.235
t1/2 : 0.093
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