Canonical Smiles : CC1C(=O)CC23COC(=O)C2=CCCC3C1(C)CCC4CC(=O)OC4
Inchi Key : LUYUZBFGBTZZHC-MAWIKLAZSA-N
IUPAC : (7R,8S)-7,8-dimethyl-7-[2-(5-oxooxolan-3-yl)ethyl]-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione
Pubchem ID : 339816
Smiles : CC1C(=O)CC23COC(=O)C2=CCCC3C1(C)CCC4CC(=O)OC4
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 346.18
Volume : 353.656
Density : 0.979
nHA : 5
nHD : 0
nRot : 3
nRing : 4
Max Ring : 13
nHet: 5
fChar : 0
nRig : 23
Flexibility : 0.13
Stereo Centers : 5
TPSA : 69.67
logS : -4.436
logP: 2.953
logD7.4 : 2.855
ABSORPTION
Caco-2 Permeability : -4.928
MDCK Permeability : 0.0000346655
Pgp-inhibitor : 0.997
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.908
F30% : 0.88
DISTRIBUTION
PPB : 0.85505
VD : 0.36
BBB Penetration : 0.238
Fu : 0.144626
METABOLISM
CYP 1A2 inhibitor : 0.047
CYP 1A2 substrate : 0.367
CYP 2C19 inhibitor : 0.324
CYP 2C19 substrate : 0.656
CYP 2C9 inhibitor : 0.135
CYP 2C9 substrate : 0.087
CYP 2D6 inhibitor : 0.026
CYP 2D6 substrate : 0.366
CYP 3A4 inhibitor : 0.718
CYP 3A4 substrate : 0.313
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MEDICINAL CHEMISTRY
QED : 0.735
SAscore : 5.341
Fsp : 0.75
MCE-18 : 90.714
NPscore : 3.401
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.013
H-HT : 0.098
DILI : 0.11
AMES Toxicity : 0.082
Rat Oral Acute Toxicity : 0.154
FDAMDD : 0.873
Skin Sensitization : 0.073
Carcinogencity : 0.514
Eye Corrosion : 0.011
Eye Irritation : 0.158
Respiratory Toxicity : 0.404
Bioconcentration Factor : 0.453
IGC50 : 3.67
LC50FM : 4.387
LC50DM : 4.196
NR-AR : 0.048
NR-AR-LBD: 0.404
NR-AhR : 0.011
NR-Aromatase : 0.274
NR-ER : 0.122
NR-ER-LBD : 0.549
NR-PPAR-gamma : 0.113
SR-ARE : 0.104
SR-ATAD5 : 0.443
SR-HSE : 0.123
SR-MMP : 0.181
SR-p53 : 0.866
Acute/Aquatic Toxicity Rule : 6
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 16.952
t1/2 : 0.542
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