Canonical Smiles : CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5OC)OC)C)OC)OC
Inchi Key : ANOXEUSGZWSCQL-LOYHVIPDSA-N
IUPAC : (11R,26R)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,13,15,18(33),19,21,28(32),29,34-dodecaene
Pubchem ID : 121313
Smiles : COc1cc2c3c(c1OC)Oc1ccc(cc1)CC1c4c(cc(OC)c(OC)c4Oc4ccc(cc4)CC3N(C)CC2)CCN1C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 622.3
Volume : 649.006
Density : 0.959
nHA : 8
nHD : 0
nRot : 4
nRing : 10
Max Ring : 0
nHet: 8
fChar : 0
nRig : 42
Flexibility : 0.095
Stereo Centers : 2
TPSA : 61.86
logS : -4.86
logP: 5.864
logD7.4 : 4.184
ABSORPTION
Caco-2 Permeability : -5.146
MDCK Permeability : 0.0000245019
Pgp-inhibitor : 1
Pgp-substrate : 0.676
HIA : 0.009
F20% : 0.008
F30% : 0.862
DISTRIBUTION
PPB : 0.661996
VD : 0.848
BBB Penetration : 0.284
Fu : 0.188903
METABOLISM
CYP 1A2 inhibitor : 0.035
CYP 1A2 substrate : 0.971
CYP 2C19 inhibitor : 0.069
CYP 2C19 substrate : 0.983
CYP 2C9 inhibitor : 0.044
CYP 2C9 substrate : 0.604
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.952
CYP 3A4 inhibitor : 0.094
CYP 3A4 substrate : 0.961
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MEDICINAL CHEMISTRY
QED : 0.238
SAscore : 5.587
Fsp : 0.368
MCE-18 : 129
NPscore : 1.081
Lipinski Rule : Rejected
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.986
H-HT : 0.03
DILI : 0.105
AMES Toxicity : 0.091
Rat Oral Acute Toxicity : 0.241
FDAMDD : 0.967
Skin Sensitization : 0.848
Carcinogencity : 0.028
Eye Corrosion : 0.003
Eye Irritation : 0.004
Respiratory Toxicity : 0.527
Bioconcentration Factor : 1.931
IGC50 : 5.213
LC50FM : 8.28
LC50DM : 7.686
NR-AR : 0.703
NR-AR-LBD: 0.016
NR-AhR : 0.395
NR-Aromatase : 0.508
NR-ER : 0.144
NR-ER-LBD : 0.079
NR-PPAR-gamma : 0.006
SR-ARE : 0.699
SR-ATAD5 : 0.018
SR-HSE : 0.011
SR-MMP : 0.645
SR-p53 : 0.599
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 7.668
t1/2 : 0.143
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