Canonical Smiles : CC1=CC(=O)OC2=C3C4=CC=CC=C4C5=CC=CC=C5C3=C6C(=C12)C=CC7=CC=CC=C76
Inchi Key : NFQKPJOWFXHGLK-UHFFFAOYSA-N
IUPAC : 13-methyl-16-oxaheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-1,3,5,7,9,11,13,17,19,21,23,25,27,29-tetradecaen-15-one
Pubchem ID : 71606791
Smiles : CC1=CC(=O)OC2=C3C4=CC=CC=C4C5=CC=CC=C5C3=C6C(=C12)C=CC7=CC=CC=C76
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 410.13
Volume : 445.574
Density : 0.92
nHA : 2
nHD : 0
nRot : 0
nRing : 7
Max Ring : 30
nHet: 2
fChar : 0
nRig : 37
Flexibility : 0
Stereo Centers : 0
TPSA : 30.21
logS : -9.482
logP: 7.426
logD7.4 : 4.737
ABSORPTION
Caco-2 Permeability : -4.996
MDCK Permeability : 0.0000201498
Pgp-inhibitor : 0.105
Pgp-substrate : 0.463
HIA : 0.469
F20% : 0.995
F30% : 1
DISTRIBUTION
PPB : 0.926835
VD : 0.415
BBB Penetration : 0.021
Fu : 0.0072529
METABOLISM
CYP 1A2 inhibitor : 0.879
CYP 1A2 substrate : 0.212
CYP 2C19 inhibitor : 0.726
CYP 2C19 substrate : 0.062
CYP 2C9 inhibitor : 0.429
CYP 2C9 substrate : 0.939
CYP 2D6 inhibitor : 0.12
CYP 2D6 substrate : 0.928
CYP 3A4 inhibitor : 0.137
CYP 3A4 substrate : 0.056
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MEDICINAL CHEMISTRY
QED : 0.188
SAscore : 2.35
Fsp : 0.033
MCE-18 : 35
NPscore : 0.42
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.058
H-HT : 0.5
DILI : 0.987
AMES Toxicity : 0.77
Rat Oral Acute Toxicity : 0.093
FDAMDD : 0.894
Skin Sensitization : 0.973
Carcinogencity : 0.938
Eye Corrosion : 0.025
Eye Irritation : 0.987
Respiratory Toxicity : 0.76
Bioconcentration Factor : 1.711
IGC50 : 5.618
LC50FM : 5.527
LC50DM : 6.173
NR-AR : 0.281
NR-AR-LBD: 0.996
NR-AhR : 0.996
NR-Aromatase : 0.841
NR-ER : 0.437
NR-ER-LBD : 0.588
NR-PPAR-gamma : 0.866
SR-ARE : 0.961
SR-ATAD5 : 0.376
SR-HSE : 0.837
SR-MMP : 0.932
SR-p53 : 0.985
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 4.192
t1/2 : 0.053
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