Canonical Smiles : CC1=C2C(CC1C3=COC=C3)OC(CC4C2(C(C5C6C4(C(CC(C6(CO5)C)OC(=O)C)O)C)OC(=O)C7=CC=CC=C7)C)O
Inchi Key : YVLWZIULQNWYGW-GWFJOCPGSA-N
IUPAC : [(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-8-(furan-3-yl)-4,19-dihydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] benzoate
Pubchem ID : 100945036
Smiles : CC(=O)OC1CC(O)C2(C)C3C(OCC13C)C(OC(=O)c1ccccc1)C1(C)C3=C(C)C(c4ccoc4)CC3OC(O)CC12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 606.28
Volume : 612.041
Density : 0.991
nHA : 9
nHD : 2
nRot : 6
nRing : 7
Max Ring : 19
nHet: 9
fChar : 0
nRig : 37
Flexibility : 0.162
Stereo Centers : 12
TPSA : 124.66
logS : -4.587
logP: 3.533
logD7.4 : 3.706
ABSORPTION
Caco-2 Permeability : -5.182
MDCK Permeability : 0.0000601599
Pgp-inhibitor : 0.997
Pgp-substrate : 0.996
HIA : 0.13
F20% : 0.797
F30% : 0.947
DISTRIBUTION
PPB : 0.979457
VD : 2.643
BBB Penetration : 0.791
Fu : 0.0441417
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.134
CYP 2C19 inhibitor : 0.034
CYP 2C19 substrate : 0.379
CYP 2C9 inhibitor : 0.222
CYP 2C9 substrate : 0.068
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.141
CYP 3A4 inhibitor : 0.315
CYP 3A4 substrate : 0.773
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MEDICINAL CHEMISTRY
QED : 0.374
SAscore : 5.448
Fsp : 0.6
MCE-18 : 160.714
NPscore : 3.003
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.084
H-HT : 0.361
DILI : 0.362
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.984
FDAMDD : 0.962
Skin Sensitization : 0.018
Carcinogencity : 0.055
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.963
Bioconcentration Factor : 2.026
IGC50 : 5.515
LC50FM : 7.386
LC50DM : 7.212
NR-AR : 0.017
NR-AR-LBD: 0.142
NR-AhR : 0.005
NR-Aromatase : 0.779
NR-ER : 0.281
NR-ER-LBD : 0.669
NR-PPAR-gamma : 0.948
SR-ARE : 0.12
SR-ATAD5 : 0.03
SR-HSE : 0.32
SR-MMP : 0.96
SR-p53 : 0.87
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 14.145
t1/2 : 0.025
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