Canonical Smiles : CC(=O)OC1CCC2(C3CCC4C5(CCCC(C5=CCC4(C3(CCC2C1(C)C)C)C)(C)C)C)C
Inchi Key : XWFTZUFAYGHVEI-WUGBMGFCSA-N
IUPAC : [(3S,4aR,6aS,6aR,6bR,12aR,14aR,14bR)-4,4,6a,6b,9,9,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,10,11,12,13,14,14a-tetradecahydropicen-3-yl] acetate
Pubchem ID : 14432119
Smiles : CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4(C)CCCC(C)(C)C4=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 : 8
TPSA : 26.3
logS : -6.726
logP: 7.647
logD7.4 : 5.474
ABSORPTION
Caco-2 Permeability : -4.925
MDCK Permeability : 0.00000736286
Pgp-inhibitor : 0.166
Pgp-substrate : 0
HIA : 0.013
F20% : 0.52
F30% : 0.91
DISTRIBUTION
PPB : 0.989125
VD : 1.622
BBB Penetration : 0.204
Fu : 0.0163319
METABOLISM
CYP 1A2 inhibitor : 0.017
CYP 1A2 substrate : 0.417
CYP 2C19 inhibitor : 0.066
CYP 2C19 substrate : 0.971
CYP 2C9 inhibitor : 0.068
CYP 2C9 substrate : 0.633
CYP 2D6 inhibitor : 0.038
CYP 2D6 substrate : 0.355
CYP 3A4 inhibitor : 0.176
CYP 3A4 substrate : 0.434
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MEDICINAL CHEMISTRY
QED : 0.284
SAscore : 4.721
Fsp : 0.906
MCE-18 : 103.574
NPscore : 2.737
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 : 0.175
DILI : 0.022
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.055
FDAMDD : 0.797
Skin Sensitization : 0.035
Carcinogencity : 0.017
Eye Corrosion : 0.004
Eye Irritation : 0.866
Respiratory Toxicity : 0.956
Bioconcentration Factor : 2.942
IGC50 : 5.521
LC50FM : 7.248
LC50DM : 6.296
NR-AR : 0.011
NR-AR-LBD: 0.049
NR-AhR : 0
NR-Aromatase : 0.785
NR-ER : 0.211
NR-ER-LBD : 0.909
NR-PPAR-gamma : 0.375
SR-ARE : 0.183
SR-ATAD5 : 0.004
SR-HSE : 0.034
SR-MMP : 0.689
SR-p53 : 0.01
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 : 4.233
t1/2 : 0.008
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