Canonical Smiles : Cc1Ccc2(C(Ccc3C2(Ccc4C3(Ccc(=O)C4(C)C)C)C)C(=O)C(=Cc1=O)C(C)C)C
Inchi Key : Rhsufooxfmigfu-Aaulkfaksa-N
IUPAC : (1R,2R,5S,7Z,10S,13R,14R,19R)-1,2,5,14,18,18-Hexamethyl-8-Propan-2-Yltetracyclo[11.8.0.02,10.014,19]Henicos-7-Ene-6,9,17-Trione
Pubchem ID : 71567452
Smiles : CC(C)=C1CC(=O)C(C)CCC2(C)C(CCC3C4(C)CCC(=O)C(C)(C)C4CCC32C)C1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 454.34
Volume : 509.035
Density : 0.893
nHA : 3
nHD : 0
nRot : 0
nRing : 4
Max Ring : 21
nHet: 3
fChar : 0
nRig : 28
Flexibility : 0
Stereo Centers : 7
TPSA : 51.21
logS : -5.454
logP: 4.984
logD7.4 : 4.957
ABSORPTION
Caco-2 Permeability : -5.084
MDCK Permeability : 0.00000839334
Pgp-inhibitor : 0.235
Pgp-substrate : 0
HIA : 0.059
F20% : 0.906
F30% : 0.991
DISTRIBUTION
PPB : 0.949714
VD : 1.148
BBB Penetration : 0.258
Fu : 0.026577
METABOLISM
CYP 1A2 inhibitor : 0.023
CYP 1A2 substrate : 0.795
CYP 2C19 inhibitor : 0.18
CYP 2C19 substrate : 0.964
CYP 2C9 inhibitor : 0.293
CYP 2C9 substrate : 0.364
CYP 2D6 inhibitor : 0.078
CYP 2D6 substrate : 0.752
CYP 3A4 inhibitor : 0.513
CYP 3A4 substrate : 0.843
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MEDICINAL CHEMISTRY
QED : 0.366
SAscore : 5.169
Fsp : 0.833
MCE-18 : 86.4
NPscore : 2.488
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.008
H-HT : 0.193
DILI : 0.111
AMES Toxicity : 0.032
Rat Oral Acute Toxicity : 0.675
FDAMDD : 0.867
Skin Sensitization : 0.245
Carcinogencity : 0.084
Eye Corrosion : 0.003
Eye Irritation : 0.2
Respiratory Toxicity : 0.978
Bioconcentration Factor : 1.085
IGC50 : 5.032
LC50FM : 6.396
LC50DM : 5.633
NR-AR : 0.25
NR-AR-LBD: 0.14
NR-AhR : 0.001
NR-Aromatase : 0.466
NR-ER : 0.263
NR-ER-LBD : 0.774
NR-PPAR-gamma : 0.722
SR-ARE : 0.117
SR-ATAD5 : 0.008
SR-HSE : 0.2
SR-MMP : 0.551
SR-p53 : 0.067
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 15.313
t1/2 : 0.263
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