Canonical Smiles : CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5O)OC)C)OC
Inchi Key : NGZXDRGWBULKFA-WUFINQPMSA-N
IUPAC : (1S,16R)-10,25-dimethoxy-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-dodecaene-9,21-diol
Pubchem ID : 14947
Smiles : CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5O)OC)C)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 594.27
Volume : 614.414
Density : 0.967
nHA : 8
nHD : 2
nRot : 2
nRing : 8
Max Ring : 0
nHet: 8
fChar : 0
nRig : 42
Flexibility : 0.048
Stereo Centers : 2
TPSA : 83.86
logS : -3.11
logP: 5.035
logD7.4 : 3.886
ABSORPTION
Caco-2 Permeability : -5.52
MDCK Permeability : 0.0000199161
Pgp-inhibitor : 0.999
Pgp-substrate : 0.021
HIA : 0.007
F20% : 0.065
F30% : 0.961
DISTRIBUTION
PPB : 0.872863
VD : 0.997
BBB Penetration : 0.166
Fu : 0.104995
METABOLISM
CYP 1A2 inhibitor : 0.069
CYP 1A2 substrate : 0.965
CYP 2C19 inhibitor : 0.056
CYP 2C19 substrate : 0.953
CYP 2C9 inhibitor : 0.032
CYP 2C9 substrate : 0.418
CYP 2D6 inhibitor : 0.017
CYP 2D6 substrate : 0.952
CYP 3A4 inhibitor : 0.036
CYP 3A4 substrate : 0.949
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MEDICINAL CHEMISTRY
QED : 0.27
SAscore : 5.764
Fsp : 0.333
MCE-18 : 130
NPscore : 1.903
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.956
H-HT : 0.025
DILI : 0.168
AMES Toxicity : 0.119
Rat Oral Acute Toxicity : 0.16
FDAMDD : 0.96
Skin Sensitization : 0.927
Carcinogencity : 0.044
Eye Corrosion : 0.003
Eye Irritation : 0.004
Respiratory Toxicity : 0.348
Bioconcentration Factor : 1.503
IGC50 : 5.333
LC50FM : 7.351
LC50DM : 7.313
NR-AR : 0.367
NR-AR-LBD: 0.01
NR-AhR : 0.601
NR-Aromatase : 0.663
NR-ER : 0.215
NR-ER-LBD : 0.055
NR-PPAR-gamma : 0.069
SR-ARE : 0.643
SR-ATAD5 : 0.021
SR-HSE : 0.116
SR-MMP : 0.758
SR-p53 : 0.709
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 : 9.83
t1/2 : 0.48
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