Canonical Smiles : CC(=O)OC1CC2=CC3=C(C=C2C4C1(C5=C(CN4C)C6=C(C=C5)OCO6)C)OCO3
Inchi Key : PUHCFWFODBLSAP-WWNPGLIZSA-N
IUPAC : [(1R,12S,13R)-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-yl] acetate
Pubchem ID : 177015
Smiles : CC(=O)OC1Cc2cc3c(cc2C2N(C)Cc4c(ccc5c4OCO5)C12C)OCO3
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 409.15
Volume : 400.308
Density : 1.022
nHA : 7
nHD : 0
nRot : 2
nRing : 6
Max Ring : 24
nHet: 7
fChar : 0
nRig : 30
Flexibility : 0.067
Stereo Centers : 3
TPSA : 66.46
logS : -4.009
logP: 3.043
logD7.4 : 3.049
ABSORPTION
Caco-2 Permeability : -5.018
MDCK Permeability : 0.0000325988
Pgp-inhibitor : 0.191
Pgp-substrate : 0.007
HIA : 0.002
F20% : 0.171
F30% : 0.054
DISTRIBUTION
PPB : 0.951076
VD : 2.635
BBB Penetration : 0.927
Fu : 0.0426431
METABOLISM
CYP 1A2 inhibitor : 0.833
CYP 1A2 substrate : 0.154
CYP 2C19 inhibitor : 0.91
CYP 2C19 substrate : 0.93
CYP 2C9 inhibitor : 0.06
CYP 2C9 substrate : 0.836
CYP 2D6 inhibitor : 0.985
CYP 2D6 substrate : 0.91
CYP 3A4 inhibitor : 0.941
CYP 3A4 substrate : 0.911
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MEDICINAL CHEMISTRY
QED : 0.671
SAscore : 4.095
Fsp : 0.435
MCE-18 : 113
NPscore : 1.916
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.096
DILI : 0.71
AMES Toxicity : 0.055
Rat Oral Acute Toxicity : 0.24
FDAMDD : 0.953
Skin Sensitization : 0.159
Carcinogencity : 0.847
Eye Corrosion : 0.003
Eye Irritation : 0.092
Respiratory Toxicity : 0.895
Bioconcentration Factor : 2.778
IGC50 : 4.85
LC50FM : 6.449
LC50DM : 6.297
NR-AR : 0.01
NR-AR-LBD: 0.041
NR-AhR : 0.908
NR-Aromatase : 0.015
NR-ER : 0.15
NR-ER-LBD : 0.489
NR-PPAR-gamma : 0.005
SR-ARE : 0.189
SR-ATAD5 : 0.207
SR-HSE : 0.325
SR-MMP : 0.453
SR-p53 : 0.934
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 14.782
t1/2 : 0.139
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