Canonical Smiles : CC1=CCCC2=CC(CC(=CC3C(CC1)C(=C)C(=O)O3)C)OC2=O
Inchi Key : KTYZKXFERQUCPX-XGKXUXTPSA-N
IUPAC : (1R,3E,5S,9R,12E)-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene-7,17-dione
Pubchem ID : 6451060
Smiles : CC1=CCCC2=CC(CC(=CC3C(CC1)C(=C)C(=O)O3)C)OC2=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 328.17
Volume : 348.149
Density : 0.943
nHA : 4
nHD : 1
nRot : 0
nRing : 3
Max Ring : 18
nHet: 4
fChar : 0
nRig : 23
Flexibility : 0
Stereo Centers : 2
TPSA : 59.67
logS : -3.343
logP: 4.561
logD7.4 : 3.496
ABSORPTION
Caco-2 Permeability : -4.712
MDCK Permeability : 0.0000208999
Pgp-inhibitor : 0.014
Pgp-substrate : 0
HIA : 0.048
F20% : 0.9
F30% : 0.344
DISTRIBUTION
PPB : 0.946984
VD : 3.078
BBB Penetration : 0.022
Fu : 0.0377349
METABOLISM
CYP 1A2 inhibitor : 0.32
CYP 1A2 substrate : 0.297
CYP 2C19 inhibitor : 0.642
CYP 2C19 substrate : 0.152
CYP 2C9 inhibitor : 0.775
CYP 2C9 substrate : 0.947
CYP 2D6 inhibitor : 0.078
CYP 2D6 substrate : 0.616
CYP 3A4 inhibitor : 0.265
CYP 3A4 substrate : 0.197
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MEDICINAL CHEMISTRY
QED : 0.439
SAscore : 5.53
Fsp : 0.45
MCE-18 : 62.69
NPscore : 2.523
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.582
DILI : 0.788
AMES Toxicity : 0.055
Rat Oral Acute Toxicity : 0.911
FDAMDD : 0.617
Skin Sensitization : 0.241
Carcinogencity : 0.779
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.945
Bioconcentration Factor : 1.03
IGC50 : 4.509
LC50FM : 6.472
LC50DM : 6.151
NR-AR : 0.038
NR-AR-LBD: 0.494
NR-AhR : 0.127
NR-Aromatase : 0.746
NR-ER : 0.246
NR-ER-LBD : 0.555
NR-PPAR-gamma : 0.962
SR-ARE : 0.948
SR-ATAD5 : 0.014
SR-HSE : 0.919
SR-MMP : 0.882
SR-p53 : 0.881
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 5.107
t1/2 : 0.232
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