Canonical Smiles : CC1CC2C3C(=C(C(=O)O2)C)CCC3(CCC(=CC(=O)C1)C)C
Inchi Key : LVOOBOPNPZHQFG-WAUGQQQZSA-N
IUPAC : (1R,3S,6Z,10R,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-6,13-diene-5,15-dione
Pubchem ID : 23426979
Smiles : CC1CC2C3C(=C(C(=O)O2)C)CCC3(CCC(=CC(=O)C1)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 316.2
Volume : 344.632
Density : 0.918
nHA : 3
nHD : 0
nRot : 0
nRing : 3
Max Ring : 16
nHet: 3
fChar : 0
nRig : 21
Flexibility : 0
Stereo Centers : 4
TPSA : 43.37
logS : -4.537
logP: 3.874
logD7.4 : 3.67
ABSORPTION
Caco-2 Permeability : -4.818
MDCK Permeability : 0.0000210325
Pgp-inhibitor : 0.994
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.268
F30% : 0.564
DISTRIBUTION
PPB : 0.93177
VD : 0.983
BBB Penetration : 0.053
Fu : 0.0314804
METABOLISM
CYP 1A2 inhibitor : 0.074
CYP 1A2 substrate : 0.628
CYP 2C19 inhibitor : 0.858
CYP 2C19 substrate : 0.893
CYP 2C9 inhibitor : 0.801
CYP 2C9 substrate : 0.435
CYP 2D6 inhibitor : 0.15
CYP 2D6 substrate : 0.475
CYP 3A4 inhibitor : 0.791
CYP 3A4 substrate : 0.517
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MEDICINAL CHEMISTRY
QED : 0.623
SAscore : 4.821
Fsp : 0.7
MCE-18 : 51.765
NPscore : 2.815
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.013
H-HT : 0.074
DILI : 0.183
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.043
FDAMDD : 0.816
Skin Sensitization : 0.847
Carcinogencity : 0.618
Eye Corrosion : 0.006
Eye Irritation : 0.143
Respiratory Toxicity : 0.467
Bioconcentration Factor : 0.965
IGC50 : 4.278
LC50FM : 4.911
LC50DM : 4.911
NR-AR : 0.154
NR-AR-LBD: 0.237
NR-AhR : 0.01
NR-Aromatase : 0.131
NR-ER : 0.06
NR-ER-LBD : 0.601
NR-PPAR-gamma : 0.051
SR-ARE : 0.219
SR-ATAD5 : 0.007
SR-HSE : 0.2
SR-MMP : 0.178
SR-p53 : 0.215
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 : 13.397
t1/2 : 0.318
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