Canonical Smiles : Cc1Cc(=O)C=C(C12Ccc(=O)C2)C
Inchi Key : Ogdksknhhsxjna-Uhfffaoysa-N
IUPAC : 6,10-Dimethylspiro[4.5]Dec-9-Ene-3,8-Dione
Pubchem ID : 591228
Smiles : CC1=CC(=O)CC(C)C12CCC(=O)C2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 192.12
Volume : 208.666
Density : 0.921
nHA : 2
nHD : 0
nRot : 0
nRing : 2
Max Ring : 6
nHet: 2
fChar : 0
nRig : 13
Flexibility : 0
Stereo Centers : 2
TPSA : 34.14
logS : -2.161
logP: 1.36
logD7.4 : 0.484
ABSORPTION
Caco-2 Permeability : -4.739
MDCK Permeability : 0.0000304123
Pgp-inhibitor : 0.143
Pgp-substrate : 0.002
HIA : 0.004
F20% : 0.002
F30% : 0.009
DISTRIBUTION
PPB : 0.703213
VD : 0.513
BBB Penetration : 0.961
Fu : 0.367108
METABOLISM
CYP 1A2 inhibitor : 0.018
CYP 1A2 substrate : 0.757
CYP 2C19 inhibitor : 0.117
CYP 2C19 substrate : 0.894
CYP 2C9 inhibitor : 0.029
CYP 2C9 substrate : 0.515
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.62
CYP 3A4 inhibitor : 0.019
CYP 3A4 substrate : 0.351
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MEDICINAL CHEMISTRY
QED : 0.59
SAscore : 4.309
Fsp : 0.667
MCE-18 : 46.8
NPscore : 2.557
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.015
H-HT : 0.289
DILI : 0.105
AMES Toxicity : 0.162
Rat Oral Acute Toxicity : 0.055
FDAMDD : 0.089
Skin Sensitization : 0.112
Carcinogencity : 0.828
Eye Corrosion : 0.027
Eye Irritation : 0.228
Respiratory Toxicity : 0.572
Bioconcentration Factor : 0.376
IGC50 : 2.191
LC50FM : 2.721
LC50DM : 3.633
NR-AR : 0.469
NR-AR-LBD: 0.808
NR-AhR : 0.021
NR-Aromatase : 0.127
NR-ER : 0.147
NR-ER-LBD : 0.428
NR-PPAR-gamma : 0.216
SR-ARE : 0.103
SR-ATAD5 : 0.063
SR-HSE : 0.113
SR-MMP : 0.114
SR-p53 : 0.48
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 11.917
t1/2 : 0.887
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