Canonical Smiles : CC1CCC2(C3(CC4(C5(C(CC3(C5(C2(C1OC(=O)C)O4)O)O)(C(C)C)O)C)O)C)O
Inchi Key : DFYFOAFKHRTQLA-UHFFFAOYSA-N
IUPAC : (6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-2-yl) acetate
Pubchem ID : 85379763
Smiles : CC(=O)OC1C(C)CCC2(O)C3(C)CC4(O)OC12C1(O)C3(O)CC(O)(C(C)C)C41C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 426.23
Volume : 413.971
Density : 1.03
nHA : 8
nHD : 5
nRot : 3
nRing : 6
Max Ring : 0
nHet: 8
fChar : 0
nRig : 20
Flexibility : 0.15
Stereo Centers : 10
TPSA : 136.68
logS : -3.235
logP: 1.418
logD7.4 : 0.804
ABSORPTION
Caco-2 Permeability : -5.821
MDCK Permeability : 0.0000185825
Pgp-inhibitor : 0.156
Pgp-substrate : 0.531
HIA : 0.874
F20% : 0.991
F30% : 0.828
DISTRIBUTION
PPB : 0.457323
VD : 0.628
BBB Penetration : 0.974
Fu : 0.438874
METABOLISM
CYP 1A2 inhibitor : 0.003
CYP 1A2 substrate : 0.991
CYP 2C19 inhibitor : 0.023
CYP 2C19 substrate : 0.787
CYP 2C9 inhibitor : 0.099
CYP 2C9 substrate : 0.015
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.078
CYP 3A4 inhibitor : 0.212
CYP 3A4 substrate : 0.919
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MEDICINAL CHEMISTRY
QED : 0.396
SAscore : 7.23
Fsp : 0.955
MCE-18 : 157
NPscore : 2.801
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.044
H-HT : 0.592
DILI : 0.745
AMES Toxicity : 0.686
Rat Oral Acute Toxicity : 0.796
FDAMDD : 0.551
Skin Sensitization : 0.92
Carcinogencity : 0.982
Eye Corrosion : 0.003
Eye Irritation : 0.014
Respiratory Toxicity : 0.979
Bioconcentration Factor : 0.134
IGC50 : 1.841
LC50FM : 2.162
LC50DM : 5.109
NR-AR : 0.98
NR-AR-LBD: 0.982
NR-AhR : 0.054
NR-Aromatase : 0.99
NR-ER : 0.486
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.011
SR-ARE : 0.104
SR-ATAD5 : 0.983
SR-HSE : 0.01
SR-MMP : 0.932
SR-p53 : 0.972
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.203
t1/2 : 0.006
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