Canonical Smiles : CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C
Inchi Key : UDXDFWBZZQHDRO-UHFFFAOYSA-N
IUPAC : (4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl) acetate
Pubchem ID : 293754
Smiles : CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 468.4
Volume : 531.553
Density : 0.881
nHA : 2
nHD : 0
nRot : 2
nRing : 5
Max Ring : 22
nHet: 2
fChar : 0
nRig : 27
Flexibility : 0.074
Stereo Centers : 10
TPSA : 26.3
logS : -7.008
logP: 7.655
logD7.4 : 5.755
ABSORPTION
Caco-2 Permeability : -4.924
MDCK Permeability : 0.00000757699
Pgp-inhibitor : 0.409
Pgp-substrate : 0
HIA : 0.008
F20% : 0.093
F30% : 0.868
DISTRIBUTION
PPB : 1.00389
VD : 1.873
BBB Penetration : 0.507
Fu : 0.0178478
METABOLISM
CYP 1A2 inhibitor : 0.022
CYP 1A2 substrate : 0.307
CYP 2C19 inhibitor : 0.063
CYP 2C19 substrate : 0.969
CYP 2C9 inhibitor : 0.088
CYP 2C9 substrate : 0.201
CYP 2D6 inhibitor : 0.022
CYP 2D6 substrate : 0.31
CYP 3A4 inhibitor : 0.211
CYP 3A4 substrate : 0.771
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MEDICINAL CHEMISTRY
QED : 0.284
SAscore : 4.721
Fsp : 0.906
MCE-18 : 100.918
NPscore : 3.157
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.002
H-HT : 0.17
DILI : 0.053
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.181
FDAMDD : 0.581
Skin Sensitization : 0.019
Carcinogencity : 0.019
Eye Corrosion : 0.003
Eye Irritation : 0.14
Respiratory Toxicity : 0.955
Bioconcentration Factor : 3.096
IGC50 : 5.516
LC50FM : 6.921
LC50DM : 6.746
NR-AR : 0.004
NR-AR-LBD: 0.014
NR-AhR : 0
NR-Aromatase : 0.703
NR-ER : 0.245
NR-ER-LBD : 0.937
NR-PPAR-gamma : 0.028
SR-ARE : 0.065
SR-ATAD5 : 0.003
SR-HSE : 0.098
SR-MMP : 0.805
SR-p53 : 0.021
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 8.318
t1/2 : 0.007
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