Canonical Smiles : CC1C2C(CC(=CCCC(=CC2OC1=O)C)C)OC(=O)C
Inchi Key : MNQOAYZWZSDAKZ-PBKMLNJOSA-N
IUPAC : [(3S,3aR,4S,6Z,10Z,11aR)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] acetate
Pubchem ID : 101596794
Smiles : CC1C2C(CC(=CCCC(=CC2OC1=O)C)C)OC(=O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 292.17
Volume : 310.09
Density : 0.942
nHA : 4
nHD : 0
nRot : 2
nRing : 2
Max Ring : 13
nHet: 4
fChar : 0
nRig : 16
Flexibility : 0.125
Stereo Centers : 4
TPSA : 52.6
logS : -2.652
logP: 3.37
logD7.4 : 2.114
ABSORPTION
Caco-2 Permeability : -4.528
MDCK Permeability : 0.0000483282
Pgp-inhibitor : 0.043
Pgp-substrate : 0.002
HIA : 0.273
F20% : 0.027
F30% : 0.057
DISTRIBUTION
PPB : 0.803969
VD : 1.524
BBB Penetration : 0.792
Fu : 0.147644
METABOLISM
CYP 1A2 inhibitor : 0.08
CYP 1A2 substrate : 0.082
CYP 2C19 inhibitor : 0.051
CYP 2C19 substrate : 0.704
CYP 2C9 inhibitor : 0.036
CYP 2C9 substrate : 0.224
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.104
CYP 3A4 inhibitor : 0.315
CYP 3A4 substrate : 0.293
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MEDICINAL CHEMISTRY
QED : 0.55
SAscore : 4.563
Fsp : 0.647
MCE-18 : 35
NPscore : 3.178
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 : 0.005
H-HT : 0.931
DILI : 0.848
AMES Toxicity : 0.102
Rat Oral Acute Toxicity : 0.121
FDAMDD : 0.184
Skin Sensitization : 0.081
Carcinogencity : 0.125
Eye Corrosion : 0.005
Eye Irritation : 0.047
Respiratory Toxicity : 0.433
Bioconcentration Factor : 1.56
IGC50 : 2.957
LC50FM : 6.002
LC50DM : 6.681
NR-AR : 0.368
NR-AR-LBD: 0.223
NR-AhR : 0.007
NR-Aromatase : 0.007
NR-ER : 0.086
NR-ER-LBD : 0.569
NR-PPAR-gamma : 0.02
SR-ARE : 0.116
SR-ATAD5 : 0.013
SR-HSE : 0.442
SR-MMP : 0.172
SR-p53 : 0.067
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.514
t1/2 : 0.155
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