Canonical Smiles : CC1=C(C(=O)OC(C1)C(C)C2(CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)O)C
Inchi Key : FAZIYUIDUNHZRG-PCTWTJKKSA-N
IUPAC : (1S,2S,4S,5R,10R,11S,14S,15S,18S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,15-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
Pubchem ID : 21679027
Smiles : CC1=C(C)C(=O)OC(C(C)C2(O)CCC3C4C5OC5C5(O)C=CCC(=O)C5(C)C4CCC32C)C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 470.27
Volume : 483.701
Density : 0.972
nHA : 6
nHD : 2
nRot : 2
nRing : 6
Max Ring : 18
nHet: 6
fChar : 0
nRig : 30
Flexibility : 0.067
Stereo Centers : 11
TPSA : 96.36
logS : -4.449
logP: 2.961
logD7.4 : 2.964
ABSORPTION
Caco-2 Permeability : -4.844
MDCK Permeability : 0.00001789
Pgp-inhibitor : 0.59
Pgp-substrate : 0.012
HIA : 0.131
F20% : 0.008
F30% : 0.809
DISTRIBUTION
PPB : 0.844433
VD : 1.354
BBB Penetration : 0.997
Fu : 0.138941
METABOLISM
CYP 1A2 inhibitor : 0.01
CYP 1A2 substrate : 0.399
CYP 2C19 inhibitor : 0.085
CYP 2C19 substrate : 0.892
CYP 2C9 inhibitor : 0.083
CYP 2C9 substrate : 0.097
CYP 2D6 inhibitor : 0.018
CYP 2D6 substrate : 0.302
CYP 3A4 inhibitor : 0.702
CYP 3A4 substrate : 0.812
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MEDICINAL CHEMISTRY
QED : 0.364
SAscore : 5.658
Fsp : 0.786
MCE-18 : 108.24
NPscore : 3.003
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.019
H-HT : 0.276
DILI : 0.087
AMES Toxicity : 0.022
Rat Oral Acute Toxicity : 0.957
FDAMDD : 0.689
Skin Sensitization : 0.011
Carcinogencity : 0.338
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.619
Bioconcentration Factor : 0.709
IGC50 : 3.04
LC50FM : 3.732
LC50DM : 4.944
NR-AR : 0.179
NR-AR-LBD: 0.692
NR-AhR : 0.021
NR-Aromatase : 0.903
NR-ER : 0.108
NR-ER-LBD : 0.725
NR-PPAR-gamma : 0.32
SR-ARE : 0.653
SR-ATAD5 : 0.467
SR-HSE : 0.651
SR-MMP : 0.964
SR-p53 : 0.941
Acute/Aquatic Toxicity Rule : 8
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 : 16.444
t1/2 : 0.053
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