Canonical Smiles : CC(=O)OC1CCC2(C(C1(C)C)CC(=O)C34C(O3)C(CCC2=O)C(=C)C4=O)C
Inchi Key : FSMSDFXVPLCDLY-ABQGMYDZSA-N
IUPAC : [(4R,6S)-5,5,9-trimethyl-17-methylidene-2,10,16-trioxo-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecan-6-yl] acetate
Pubchem ID : 354105
Smiles : C=C1C(=O)C23OC2C1CCC(=O)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 388.19
Volume : 394.401
Density : 0.984
nHA : 6
nHD : 0
nRot : 2
nRing : 4
Max Ring : 15
nHet: 6
fChar : 0
nRig : 25
Flexibility : 0.08
Stereo Centers : 6
TPSA : 90.04
logS : -3.836
logP: 2.13
logD7.4 : 2.111
ABSORPTION
Caco-2 Permeability : -4.881
MDCK Permeability : 0.0000246006
Pgp-inhibitor : 0.982
Pgp-substrate : 0
HIA : 0.014
F20% : 0.036
F30% : 0.503
DISTRIBUTION
PPB : 0.713036
VD : 0.706
BBB Penetration : 0.958
Fu : 0.435279
METABOLISM
CYP 1A2 inhibitor : 0.004
CYP 1A2 substrate : 0.142
CYP 2C19 inhibitor : 0.018
CYP 2C19 substrate : 0.914
CYP 2C9 inhibitor : 0.034
CYP 2C9 substrate : 0.092
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.239
CYP 3A4 inhibitor : 0.065
CYP 3A4 substrate : 0.665
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MEDICINAL CHEMISTRY
QED : 0.297
SAscore : 5.795
Fsp : 0.727
MCE-18 : 78.947
NPscore : 2.663
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 2
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.001
H-HT : 0.092
DILI : 0.24
AMES Toxicity : 0.35
Rat Oral Acute Toxicity : 0.791
FDAMDD : 0.665
Skin Sensitization : 0.057
Carcinogencity : 0.903
Eye Corrosion : 0.003
Eye Irritation : 0.03
Respiratory Toxicity : 0.964
Bioconcentration Factor : 0.351
IGC50 : 4.464
LC50FM : 4.813
LC50DM : 4.851
NR-AR : 0.486
NR-AR-LBD: 0.819
NR-AhR : 0.025
NR-Aromatase : 0.595
NR-ER : 0.2
NR-ER-LBD : 0.813
NR-PPAR-gamma : 0.686
SR-ARE : 0.832
SR-ATAD5 : 0.496
SR-HSE : 0.651
SR-MMP : 0.927
SR-p53 : 0.962
Acute/Aquatic Toxicity Rule : 5
Genotoxic Carcinogenicity Rule : 6
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 6
Non Biodegradable Rule : 3
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 6.59
t1/2 : 0.279
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