Canonical Smiles : CC1=CCCC(=CC2C(CC1)C(=C)C(=O)O2)C
Inchi Key : HRYLQFBHBWLLLL-GYIATTAWSA-N
IUPAC : (6Z,10Z)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
Pubchem ID : 5367559
Smiles : CC1=CCCC(=CC2C(CC1)C(=C)C(=O)O2)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 232.15
Volume : 257.918
Density : 0.9
nHA : 2
nHD : 0
nRot : 0
nRing : 2
Max Ring : 13
nHet: 2
fChar : 0
nRig : 16
Flexibility : 0
Stereo Centers : 2
TPSA : 26.3
logS : -2.908
logP: 4.032
logD7.4 : 3.174
ABSORPTION
Caco-2 Permeability : -4.496
MDCK Permeability : 0.0000241364
Pgp-inhibitor : 0.074
Pgp-substrate : 0
HIA : 0.007
F20% : 0.772
F30% : 0.018
DISTRIBUTION
PPB : 0.942976
VD : 4.1
BBB Penetration : 0.05
Fu : 0.0391531
METABOLISM
CYP 1A2 inhibitor : 0.738
CYP 1A2 substrate : 0.365
CYP 2C19 inhibitor : 0.743
CYP 2C19 substrate : 0.375
CYP 2C9 inhibitor : 0.642
CYP 2C9 substrate : 0.666
CYP 2D6 inhibitor : 0.057
CYP 2D6 substrate : 0.213
CYP 3A4 inhibitor : 0.363
CYP 3A4 substrate : 0.197
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MEDICINAL CHEMISTRY
QED : 0.363
SAscore : 4.23
Fsp : 0.533
MCE-18 : 30.261
NPscore : 3.385
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.007
H-HT : 0.457
DILI : 0.509
AMES Toxicity : 0.376
Rat Oral Acute Toxicity : 0.71
FDAMDD : 0.631
Skin Sensitization : 0.487
Carcinogencity : 0.62
Eye Corrosion : 0.026
Eye Irritation : 0.365
Respiratory Toxicity : 0.96
Bioconcentration Factor : 1.465
IGC50 : 3.712
LC50FM : 5.93
LC50DM : 6.348
NR-AR : 0.139
NR-AR-LBD: 0.699
NR-AhR : 0.022
NR-Aromatase : 0.285
NR-ER : 0.086
NR-ER-LBD : 0.711
NR-PPAR-gamma : 0.71
SR-ARE : 0.909
SR-ATAD5 : 0.012
SR-HSE : 0.923
SR-MMP : 0.612
SR-p53 : 0.874
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.112
t1/2 : 0.115
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