Canonical Smiles : CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)OC)O3)N(CCC6=CC(=C5O)OC)C)OC
Inchi Key : MYHQIVSWYXBWOC-FICMROCWSA-N
IUPAC : (1R)-10,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaen-9-ol
Pubchem ID : 5317970
Smiles : CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)OC)O3)N(CCC6=CC(=C5O)OC)C)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 608.29
Volume : 631.71
Density : 0.963
nHA : 8
nHD : 1
nRot : 3
nRing : 8
Max Ring : 0
nHet: 8
fChar : 0
nRig : 42
Flexibility : 0.071
Stereo Centers : 2
TPSA : 72.86
logS : -4.158
logP: 5.587
logD7.4 : 4.003
ABSORPTION
Caco-2 Permeability : -5.551
MDCK Permeability : 0.0000228387
Pgp-inhibitor : 1
Pgp-substrate : 0.032
HIA : 0.006
F20% : 0.068
F30% : 0.942
DISTRIBUTION
PPB : 0.843411
VD : 0.955
BBB Penetration : 0.346
Fu : 0.124092
METABOLISM
CYP 1A2 inhibitor : 0.054
CYP 1A2 substrate : 0.969
CYP 2C19 inhibitor : 0.058
CYP 2C19 substrate : 0.975
CYP 2C9 inhibitor : 0.028
CYP 2C9 substrate : 0.499
CYP 2D6 inhibitor : 0.02
CYP 2D6 substrate : 0.96
CYP 3A4 inhibitor : 0.063
CYP 3A4 substrate : 0.956
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MEDICINAL CHEMISTRY
QED : 0.271
SAscore : 5.746
Fsp : 0.351
MCE-18 : 129.48
NPscore : 1.712
Lipinski Rule : Rejected
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.973
H-HT : 0.028
DILI : 0.425
AMES Toxicity : 0.084
Rat Oral Acute Toxicity : 0.172
FDAMDD : 0.958
Skin Sensitization : 0.836
Carcinogencity : 0.036
Eye Corrosion : 0.003
Eye Irritation : 0.004
Respiratory Toxicity : 0.411
Bioconcentration Factor : 1.627
IGC50 : 5.262
LC50FM : 7.5
LC50DM : 7.482
NR-AR : 0.578
NR-AR-LBD: 0.013
NR-AhR : 0.486
NR-Aromatase : 0.651
NR-ER : 0.175
NR-ER-LBD : 0.049
NR-PPAR-gamma : 0.024
SR-ARE : 0.706
SR-ATAD5 : 0.018
SR-HSE : 0.026
SR-MMP : 0.745
SR-p53 : 0.666
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.974
t1/2 : 0.315
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