Canonical Smiles : COC1=CC2C(C1=O)C3=C2C4=C(C(=C(C=C4CCC3NC=O)OC)OC)OC
Inchi Key : FJZDQQBCWBPSFW-PRXAMGSTSA-N
IUPAC : N-[(10S,12S,16R)-3,4,5,14-tetramethoxy-13-oxo-10-tetracyclo[9.5.0.02,7.012,16]hexadeca-1(11),2,4,6,14-pentaenyl]formamide
Pubchem ID : 101286283
Smiles : COc1cc2ccc(=NCO)c3c(c2c(OC)c1OC)C1CC(OC)C(=O)C31
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 385.15
Volume : 382.829
Density : 1.006
nHA : 7
nHD : 1
nRot : 5
nRing : 4
Max Ring : 16
nHet: 7
fChar : 0
nRig : 21
Flexibility : 0.238
Stereo Centers : 3
TPSA : 86.58
logS : -2.766
logP: 1.989
logD7.4 : 1.098
ABSORPTION
Caco-2 Permeability : -4.72
MDCK Permeability : 0.0000305701
Pgp-inhibitor : 0.005
Pgp-substrate : 0.002
HIA : 0.013
F20% : 0.006
F30% : 0.019
DISTRIBUTION
PPB : 0.910112
VD : 1.163
BBB Penetration : 0.659
Fu : 0.083749
METABOLISM
CYP 1A2 inhibitor : 0.081
CYP 1A2 substrate : 0.983
CYP 2C19 inhibitor : 0.02
CYP 2C19 substrate : 0.911
CYP 2C9 inhibitor : 0.022
CYP 2C9 substrate : 0.454
CYP 2D6 inhibitor : 0.016
CYP 2D6 substrate : 0.61
CYP 3A4 inhibitor : 0.22
CYP 3A4 substrate : 0.92
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MEDICINAL CHEMISTRY
QED : 0.846
SAscore : 4.354
Fsp : 0.429
MCE-18 : 78.4
NPscore : 0.99
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 : 0.234
H-HT : 0.387
DILI : 0.843
AMES Toxicity : 0.156
Rat Oral Acute Toxicity : 0.766
FDAMDD : 0.828
Skin Sensitization : 0.607
Carcinogencity : 0.037
Eye Corrosion : 0.004
Eye Irritation : 0.026
Respiratory Toxicity : 0.942
Bioconcentration Factor : 1.534
IGC50 : 3.956
LC50FM : 6.492
LC50DM : 6.875
NR-AR : 0.064
NR-AR-LBD: 0.103
NR-AhR : 0.96
NR-Aromatase : 0.868
NR-ER : 0.048
NR-ER-LBD : 0.398
NR-PPAR-gamma : 0.573
SR-ARE : 0.54
SR-ATAD5 : 0.75
SR-HSE : 0.129
SR-MMP : 0.871
SR-p53 : 0.894
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 : 5.253
t1/2 : 0.158
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