Canonical Smiles : Cc1=Cc(=O)C2=C(Cc(=Ccc1)C)Oc=C2C
Inchi Key : Xvohelpnoxgrbq-Nxaioardsa-N
IUPAC : (5E,9E)-3,6,10-Trimethyl-8,11-Dihydro-7H-Cyclodeca[B]Furan-4-One
Pubchem ID : 6506548
Smiles : CC1=CC(=O)c2c(C)coc2CC(C)=CCC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 230.13
Volume : 255.281
Density : 0.901
nHA : 2
nHD : 0
nRot : 0
nRing : 2
Max Ring : 13
nHet: 2
fChar : 0
nRig : 15
Flexibility : 0
Stereo Centers : 0
TPSA : 30.21
logS : -4.488
logP: 3.685
logD7.4 : 3.281
ABSORPTION
Caco-2 Permeability : -4.639
MDCK Permeability : 0.0000234486
Pgp-inhibitor : 0.824
Pgp-substrate : 0.007
HIA : 0.009
F20% : 0.49
F30% : 0.008
DISTRIBUTION
PPB : 0.953046
VD : 3.308
BBB Penetration : 0.022
Fu : 0.0259094
METABOLISM
CYP 1A2 inhibitor : 0.954
CYP 1A2 substrate : 0.715
CYP 2C19 inhibitor : 0.926
CYP 2C19 substrate : 0.438
CYP 2C9 inhibitor : 0.82
CYP 2C9 substrate : 0.64
CYP 2D6 inhibitor : 0.746
CYP 2D6 substrate : 0.752
CYP 3A4 inhibitor : 0.709
CYP 3A4 substrate : 0.216
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MEDICINAL CHEMISTRY
QED : 0.63
SAscore : 3.76
Fsp : 0.4
MCE-18 : 27.429
NPscore : 2.588
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.017
H-HT : 0.624
DILI : 0.525
AMES Toxicity : 0.026
Rat Oral Acute Toxicity : 0.252
FDAMDD : 0.589
Skin Sensitization : 0.791
Carcinogencity : 0.89
Eye Corrosion : 0.019
Eye Irritation : 0.078
Respiratory Toxicity : 0.977
Bioconcentration Factor : 1.344
IGC50 : 4.682
LC50FM : 6.241
LC50DM : 5.962
NR-AR : 0.016
NR-AR-LBD: 0.039
NR-AhR : 0.17
NR-Aromatase : 0.391
NR-ER : 0.132
NR-ER-LBD : 0.065
NR-PPAR-gamma : 0.312
SR-ARE : 0.343
SR-ATAD5 : 0.007
SR-HSE : 0.248
SR-MMP : 0.15
SR-p53 : 0.641
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 9.158
t1/2 : 0.515
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