Canonical Smiles : CC=C(C)C(=O)OC1C2C3C(CO2)(C(CC(C3(C4C1(C5=C(C(CC5OC(=O)C4)C6=COC=C6)C)C)C)OC(=O)C)OC(=O)C)C
Inchi Key : CSXRQWINVNDPIA-ISDWWLKNSA-N
IUPAC : [(1R,2R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-4-oxo-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (E)-2-methylbut-2-enoate
Pubchem ID : 21581584
Smiles : CC=C(C)C(=O)OC1C2OCC3(C)C(OC(C)=O)CC(OC(C)=O)C(C)(C23)C2CC(=O)OC3CC(c4ccoc4)C(C)=C3C12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 624.29
Volume : 629.388
Density : 0.992
nHA : 10
nHD : 0
nRot : 8
nRing : 6
Max Ring : 19
nHet: 10
fChar : 0
nRig : 34
Flexibility : 0.235
Stereo Centers : 11
TPSA : 127.57
logS : -4.878
logP: 3.47
logD7.4 : 3.42
ABSORPTION
Caco-2 Permeability : -5.055
MDCK Permeability : 0.0000876702
Pgp-inhibitor : 1
Pgp-substrate : 0.995
HIA : 0.06
F20% : 0.549
F30% : 0.979
DISTRIBUTION
PPB : 0.942016
VD : 2.806
BBB Penetration : 0.809
Fu : 0.0624115
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.09
CYP 2C19 inhibitor : 0.073
CYP 2C19 substrate : 0.434
CYP 2C9 inhibitor : 0.431
CYP 2C9 substrate : 0.059
CYP 2D6 inhibitor : 0.031
CYP 2D6 substrate : 0.103
CYP 3A4 inhibitor : 0.664
CYP 3A4 substrate : 0.77
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MEDICINAL CHEMISTRY
QED : 0.186
SAscore : 5.677
Fsp : 0.657
MCE-18 : 151.241
NPscore : 3.196
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.022
H-HT : 0.851
DILI : 0.774
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.93
FDAMDD : 0.956
Skin Sensitization : 0.02
Carcinogencity : 0.024
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.949
Bioconcentration Factor : 2.367
IGC50 : 5.313
LC50FM : 7.565
LC50DM : 7.45
NR-AR : 0.043
NR-AR-LBD: 0.423
NR-AhR : 0.013
NR-Aromatase : 0.403
NR-ER : 0.143
NR-ER-LBD : 0.832
NR-PPAR-gamma : 0.89
SR-ARE : 0.425
SR-ATAD5 : 0.086
SR-HSE : 0.723
SR-MMP : 0.958
SR-p53 : 0.952
Acute/Aquatic Toxicity Rule : 5
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 10.848
t1/2 : 0.021
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