Canonical Smiles : CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(COC5=C(C=C6CCN=C(C6=C5O)CC7=CC=C(O3)C=C7)OC)C=C4)OC)OC
Inchi Key : CXLYPEWFHWCEFN-GDLZYMKVSA-N
IUPAC : (16R)-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-1(30),3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-tridecaen-32-ol
Pubchem ID : 254905
Smiles : COc1cc2c3c(O)c1OCc1ccc(cc1)CC1c4c(cc(OC)c(OC)c4Oc4ccc(cc4)CC3=NCC2)CCN1C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 606.27
Volume : 629.074
Density : 0.964
nHA : 8
nHD : 1
nRot : 3
nRing : 10
Max Ring : 0
nHet: 8
fChar : 0
nRig : 43
Flexibility : 0.07
Stereo Centers : 1
TPSA : 81.98
logS : -5.542
logP: 6.027
logD7.4 : 4.16
ABSORPTION
Caco-2 Permeability : -5.559
MDCK Permeability : 0.0000180295
Pgp-inhibitor : 1
Pgp-substrate : 0.831
HIA : 0.006
F20% : 0.005
F30% : 0.38
DISTRIBUTION
PPB : 0.97435
VD : 0.62
BBB Penetration : 0.109
Fu : 0.0184728
METABOLISM
CYP 1A2 inhibitor : 0.061
CYP 1A2 substrate : 0.957
CYP 2C19 inhibitor : 0.12
CYP 2C19 substrate : 0.94
CYP 2C9 inhibitor : 0.086
CYP 2C9 substrate : 0.589
CYP 2D6 inhibitor : 0.014
CYP 2D6 substrate : 0.921
CYP 3A4 inhibitor : 0.105
CYP 3A4 substrate : 0.948
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MEDICINAL CHEMISTRY
QED : 0.287
SAscore : 5.763
Fsp : 0.324
MCE-18 : 126.408
NPscore : 1.869
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 : 0.945
H-HT : 0.141
DILI : 0.347
AMES Toxicity : 0.1
Rat Oral Acute Toxicity : 0.328
FDAMDD : 0.94
Skin Sensitization : 0.773
Carcinogencity : 0.032
Eye Corrosion : 0.003
Eye Irritation : 0.004
Respiratory Toxicity : 0.589
Bioconcentration Factor : 1.641
IGC50 : 5.383
LC50FM : 8.201
LC50DM : 7.618
NR-AR : 0.151
NR-AR-LBD: 0.042
NR-AhR : 0.684
NR-Aromatase : 0.206
NR-ER : 0.437
NR-ER-LBD : 0.048
NR-PPAR-gamma : 0.106
SR-ARE : 0.751
SR-ATAD5 : 0.097
SR-HSE : 0.085
SR-MMP : 0.764
SR-p53 : 0.747
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 5
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.331
t1/2 : 0.089
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