Canonical Smiles : CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC
Inchi Key : IIQSJHUEZBTSAT-VMPREFPWSA-N
IUPAC : (1S,14S)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol
Pubchem ID : 73481
Smiles : CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)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 : -4.22
logP: 5.614
logD7.4 : 4.002
ABSORPTION
Caco-2 Permeability : -5.585
MDCK Permeability : 0.0000227191
Pgp-inhibitor : 1
Pgp-substrate : 0.039
HIA : 0.006
F20% : 0.047
F30% : 0.941
DISTRIBUTION
PPB : 0.843199
VD : 0.952
BBB Penetration : 0.329
Fu : 0.124533
METABOLISM
CYP 1A2 inhibitor : 0.052
CYP 1A2 substrate : 0.969
CYP 2C19 inhibitor : 0.058
CYP 2C19 substrate : 0.975
CYP 2C9 inhibitor : 0.029
CYP 2C9 substrate : 0.511
CYP 2D6 inhibitor : 0.018
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 : 5.741
Fsp : 0.351
MCE-18 : 129.48
NPscore : 1.76
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 : 0.389
AMES Toxicity : 0.083
Rat Oral Acute Toxicity : 0.177
FDAMDD : 0.958
Skin Sensitization : 0.838
Carcinogencity : 0.038
Eye Corrosion : 0.003
Eye Irritation : 0.004
Respiratory Toxicity : 0.4
Bioconcentration Factor : 1.643
IGC50 : 5.251
LC50FM : 7.523
LC50DM : 7.481
NR-AR : 0.578
NR-AR-LBD: 0.013
NR-AhR : 0.485
NR-Aromatase : 0.649
NR-ER : 0.174
NR-ER-LBD : 0.049
NR-PPAR-gamma : 0.024
SR-ARE : 0.703
SR-ATAD5 : 0.018
SR-HSE : 0.026
SR-MMP : 0.745
SR-p53 : 0.661
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 : 8.964
t1/2 : 0.319
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