Canonical Smiles : CN1CCC2=CC3=C(C4=C5C=C(C(=CC5=CC1=C24)OC)OC)OCO3
Inchi Key : HIZKFQOZVOUKDP-UHFFFAOYSA-N
IUPAC : 16,17-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(19),2(6),7,12(20),13,15,17-heptaene
Pubchem ID : 3084326
Smiles : COc1cc2cc3c4c(cc5c(c4c2cc1OC)OCO5)CCN3C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 337.13
Volume : 339.396
Density : 0.993
nHA : 5
nHD : 0
nRot : 2
nRing : 5
Max Ring : 19
nHet: 5
fChar : 0
nRig : 24
Flexibility : 0.083
Stereo Centers : 0
TPSA : 40.16
logS : -6.812
logP: 4.984
logD7.4 : 3.51
ABSORPTION
Caco-2 Permeability : -5.076
MDCK Permeability : 0.0000414388
Pgp-inhibitor : 0.795
Pgp-substrate : 0.952
HIA : 0.002
F20% : 0.003
F30% : 0.085
DISTRIBUTION
PPB : 0.848412
VD : 0.922
BBB Penetration : 0.266
Fu : 0.0460984
METABOLISM
CYP 1A2 inhibitor : 0.954
CYP 1A2 substrate : 0.902
CYP 2C19 inhibitor : 0.95
CYP 2C19 substrate : 0.814
CYP 2C9 inhibitor : 0.358
CYP 2C9 substrate : 0.927
CYP 2D6 inhibitor : 0.931
CYP 2D6 substrate : 0.938
CYP 3A4 inhibitor : 0.719
CYP 3A4 substrate : 0.294
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MEDICINAL CHEMISTRY
QED : 0.667
SAscore : 2.704
Fsp : 0.3
MCE-18 : 58
NPscore : 1.066
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.037
H-HT : 0.259
DILI : 0.916
AMES Toxicity : 0.748
Rat Oral Acute Toxicity : 0.071
FDAMDD : 0.897
Skin Sensitization : 0.942
Carcinogencity : 0.909
Eye Corrosion : 0.011
Eye Irritation : 0.237
Respiratory Toxicity : 0.937
Bioconcentration Factor : 2.356
IGC50 : 4.391
LC50FM : 5.165
LC50DM : 6.438
NR-AR : 0.017
NR-AR-LBD: 0.439
NR-AhR : 0.991
NR-Aromatase : 0.61
NR-ER : 0.348
NR-ER-LBD : 0.704
NR-PPAR-gamma : 0.382
SR-ARE : 0.909
SR-ATAD5 : 0.934
SR-HSE : 0.797
SR-MMP : 0.954
SR-p53 : 0.988
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 3
EXCRETION
CL : 11.718
t1/2 : 0.256
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