Canonical Smiles : CC(=O)NC1CCC2=CC(=C(C(=C2C3=C1C4C3C=C(C4=O)OC)OC)OC)OC
Inchi Key : VKPVZFOUXUQJMW-FHSNZYRGSA-N
IUPAC : N-[(10S,12R,16S)-3,4,5,14-tetramethoxy-13-oxo-10-tetracyclo[9.5.0.02,7.012,16]hexadeca-1(11),2,4,6,14-pentaenyl]acetamide
Pubchem ID : 244898
Smiles : COc1cc2ccc(=NC(C)O)c3c(c2c(OC)c1OC)C1CC(OC)C(=O)C31
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 399.17
Volume : 400.125
Density : 0.998
nHA : 7
nHD : 1
nRot : 5
nRing : 4
Max Ring : 16
nHet: 7
fChar : 0
nRig : 21
Flexibility : 0.238
Stereo Centers : 4
TPSA : 86.58
logS : -2.608
logP: 2.102
logD7.4 : 0.926
ABSORPTION
Caco-2 Permeability : -4.69
MDCK Permeability : 0.0000309389
Pgp-inhibitor : 0.007
Pgp-substrate : 0.009
HIA : 0.02
F20% : 0.004
F30% : 0.046
DISTRIBUTION
PPB : 0.907692
VD : 1.229
BBB Penetration : 0.552
Fu : 0.0696949
METABOLISM
CYP 1A2 inhibitor : 0.058
CYP 1A2 substrate : 0.979
CYP 2C19 inhibitor : 0.024
CYP 2C19 substrate : 0.933
CYP 2C9 inhibitor : 0.025
CYP 2C9 substrate : 0.442
CYP 2D6 inhibitor : 0.019
CYP 2D6 substrate : 0.602
CYP 3A4 inhibitor : 0.099
CYP 3A4 substrate : 0.923
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MEDICINAL CHEMISTRY
QED : 0.83
SAscore : 4.524
Fsp : 0.455
MCE-18 : 81.25
NPscore : 0.933
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.226
H-HT : 0.529
DILI : 0.673
AMES Toxicity : 0.085
Rat Oral Acute Toxicity : 0.58
FDAMDD : 0.811
Skin Sensitization : 0.193
Carcinogencity : 0.03
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.836
Bioconcentration Factor : 1.766
IGC50 : 3.349
LC50FM : 5.565
LC50DM : 6.984
NR-AR : 0.053
NR-AR-LBD: 0.213
NR-AhR : 0.967
NR-Aromatase : 0.825
NR-ER : 0.055
NR-ER-LBD : 0.505
NR-PPAR-gamma : 0.838
SR-ARE : 0.476
SR-ATAD5 : 0.695
SR-HSE : 0.203
SR-MMP : 0.892
SR-p53 : 0.895
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 4.74
t1/2 : 0.131
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