Canonical Smiles : CC1C2CC(C(=CCCC(=CC2OC1=O)C)C)OC(=O)C
Inchi Key : ALAJEHHXYIGXNY-ZDZYRWLBSA-N
IUPAC : [(3S,3aS,5S,6Z,10Z,11aS)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-5-yl] acetate
Pubchem ID : 90474440
Smiles : CC(=O)OC1CC2C(C=C(C)CCC=C1C)OC(=O)C2C
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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 : -2.644
logP: 3.428
logD7.4 : 2.53
ABSORPTION
Caco-2 Permeability : -4.533
MDCK Permeability : 0.0000427577
Pgp-inhibitor : 0.023
Pgp-substrate : 0.004
HIA : 0.334
F20% : 0.044
F30% : 0.488
DISTRIBUTION
PPB : 0.866999
VD : 1.578
BBB Penetration : 0.624
Fu : 0.0939721
METABOLISM
CYP 1A2 inhibitor : 0.198
CYP 1A2 substrate : 0.128
CYP 2C19 inhibitor : 0.114
CYP 2C19 substrate : 0.788
CYP 2C9 inhibitor : 0.138
CYP 2C9 substrate : 0.602
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.172
CYP 3A4 inhibitor : 0.477
CYP 3A4 substrate : 0.309
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MEDICINAL CHEMISTRY
QED : 0.55
SAscore : 4.64
Fsp : 0.647
MCE-18 : 35
NPscore : 3.019
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 : 0.01
H-HT : 0.967
DILI : 0.84
AMES Toxicity : 0.025
Rat Oral Acute Toxicity : 0.054
FDAMDD : 0.122
Skin Sensitization : 0.063
Carcinogencity : 0.091
Eye Corrosion : 0.005
Eye Irritation : 0.071
Respiratory Toxicity : 0.272
Bioconcentration Factor : 1.51
IGC50 : 3.596
LC50FM : 6.212
LC50DM : 6.6
NR-AR : 0.487
NR-AR-LBD: 0.307
NR-AhR : 0.006
NR-Aromatase : 0.01
NR-ER : 0.145
NR-ER-LBD : 0.736
NR-PPAR-gamma : 0.092
SR-ARE : 0.23
SR-ATAD5 : 0.017
SR-HSE : 0.353
SR-MMP : 0.23
SR-p53 : 0.091
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 : 4.449
t1/2 : 0.096
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