Canonical Smiles : Cc12Cc3C4(C56C1C(=O)C(O5)(C7Cc8C9(O8)Cc=Cc(=O)C9(C7Ccc6(C(=O)O4)O)C)Occ2C(=O)O3)C
Inchi Key : Vslwnssumfsgff-Ifsngkjosa-N
IUPAC : (1R,2R,4R,6S,11R,12S,15R,18S,19R,20S,21S,23R,26S)-15-Hydroxy-11,18,21-Trimethyl-5,17,24,28,29-Pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]Triacont-8-Ene-10,16,25,30-Tetrone
Pubchem ID : 44577488
Smiles : CC12CC3OC(=O)C1COC14OC5(C2C1=O)C(O)(CCC1C4CC2OC24C=CCC(=O)C14C)C(=O)OC35C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 526.18
Volume : 490.556
Density : 1.073
nHA : 10
nHD : 1
nRot : 0
nRing : 9
Max Ring : 24
nHet: 10
fChar : 0
nRig : 42
Flexibility : 0
Stereo Centers : 13
TPSA : 137.96
logS : -4.175
logP: 1.869
logD7.4 : 2.142
ABSORPTION
Caco-2 Permeability : -5.278
MDCK Permeability : 0.0000203218
Pgp-inhibitor : 0.996
Pgp-substrate : 0.001
HIA : 0.088
F20% : 0.992
F30% : 0.944
DISTRIBUTION
PPB : 0.303515
VD : 0.706
BBB Penetration : 0.97
Fu : 0.562489
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.977
CYP 2C19 inhibitor : 0.017
CYP 2C19 substrate : 0.802
CYP 2C9 inhibitor : 0.02
CYP 2C9 substrate : 0.007
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.134
CYP 3A4 inhibitor : 0.474
CYP 3A4 substrate : 0.926
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MEDICINAL CHEMISTRY
QED : 0.274
SAscore : 3.255
Fsp : 0.786
MCE-18 : 218.08
NPscore : 3.656
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.013
H-HT : 0.071
DILI : 0.637
AMES Toxicity : 0.155
Rat Oral Acute Toxicity : 1
FDAMDD : 0.849
Skin Sensitization : 0.02
Carcinogencity : 0.973
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.939
Bioconcentration Factor : 0.274
IGC50 : 4.038
LC50FM : 5.111
LC50DM : 5.284
NR-AR : 0.038
NR-AR-LBD: 0.92
NR-AhR : 0.082
NR-Aromatase : 0.918
NR-ER : 0.315
NR-ER-LBD : 0.729
NR-PPAR-gamma : 0.974
SR-ARE : 0.785
SR-ATAD5 : 0.938
SR-HSE : 0.715
SR-MMP : 0.963
SR-p53 : 0.994
Acute/Aquatic Toxicity Rule : 7
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 3
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 12.66
t1/2 : 0.03
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