Canonical Smiles : CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C7C(CC8=CC(=C(O4)C=C8)CO3)N(CCC7=CC(=C6OC)OC)C)OC
Inchi Key : DPLLCJFNXPKFPB-FQLXRVMXSA-N
IUPAC : (1R,16R)-9,10,26-trimethoxy-15,31-dimethyl-7,24,34-trioxa-15,31-diazaoctacyclo[19.10.3.23,6.18,12.118,22.025,33.028,32.016,36]octatriaconta-3(38),4,6(37),8(36),9,11,18(35),19,21,25,27,32-dodecaene
Pubchem ID : 10348927
Smiles : COc1cc2c3c(c1OC)Oc1ccc(cc1)CC1c4c(cc(OC)c5c4Oc4ccc(cc4CO5)CC3N(C)CC2)CCN1C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 620.29
Volume : 640.45
Density : 0.969
nHA : 8
nHD : 0
nRot : 3
nRing : 11
Max Ring : 0
nHet: 8
fChar : 0
nRig : 45
Flexibility : 0.067
Stereo Centers : 2
TPSA : 61.86
logS : -5.083
logP: 5.923
logD7.4 : 3.983
ABSORPTION
Caco-2 Permeability : -5.447
MDCK Permeability : 0.0000210267
Pgp-inhibitor : 1
Pgp-substrate : 0.487
HIA : 0.016
F20% : 0.003
F30% : 0.874
DISTRIBUTION
PPB : 0.725076
VD : 0.919
BBB Penetration : 0.158
Fu : 0.141626
METABOLISM
CYP 1A2 inhibitor : 0.042
CYP 1A2 substrate : 0.961
CYP 2C19 inhibitor : 0.056
CYP 2C19 substrate : 0.978
CYP 2C9 inhibitor : 0.032
CYP 2C9 substrate : 0.552
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.953
CYP 3A4 inhibitor : 0.062
CYP 3A4 substrate : 0.96
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MEDICINAL CHEMISTRY
QED : 0.242
SAscore : 5.88
Fsp : 0.368
MCE-18 : 143.885
NPscore : 1.499
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 : 0.972
H-HT : 0.026
DILI : 0.134
AMES Toxicity : 0.097
Rat Oral Acute Toxicity : 0.156
FDAMDD : 0.968
Skin Sensitization : 0.786
Carcinogencity : 0.035
Eye Corrosion : 0.003
Eye Irritation : 0.003
Respiratory Toxicity : 0.484
Bioconcentration Factor : 1.935
IGC50 : 5.314
LC50FM : 8.577
LC50DM : 7.647
NR-AR : 0.56
NR-AR-LBD: 0.018
NR-AhR : 0.609
NR-Aromatase : 0.374
NR-ER : 0.156
NR-ER-LBD : 0.094
NR-PPAR-gamma : 0.006
SR-ARE : 0.72
SR-ATAD5 : 0.023
SR-HSE : 0.018
SR-MMP : 0.692
SR-p53 : 0.779
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 7.886
t1/2 : 0.148
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