Canonical Smiles : COC1=C(C2=CC=CC=C2C3=C1C4=C(O3)C(=O)C5=CC=CC=C5C4=O)OC6C(C(C(C(O6)CO)O)O)O
Inchi Key : NAVQPSCNRHEZLY-FPISNOLNSA-N
IUPAC : 21-methoxy-20-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18,20-nonaene-3,10-dione
Pubchem ID : 10815442
Smiles : COC1=C(C2=CC=CC=C2C3=C1C4=C(O3)C(=O)C5=CC=CC=C5C4=O)OC6C(C(C(C(O6)CO)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 506.12
Volume : 483.111
Density : 1.048
nHA : 10
nHD : 4
nRot : 4
nRing : 6
Max Ring : 21
nHet: 10
fChar : 0
nRig : 33
Flexibility : 0.121
Stereo Centers : 5
TPSA : 155.89
logS : -4.574
logP: 2.796
logD7.4 : 2.591
ABSORPTION
Caco-2 Permeability : -5.566
MDCK Permeability : 0.0000233915
Pgp-inhibitor : 0.902
Pgp-substrate : 0.243
HIA : 0.737
F20% : 0.018
F30% : 0.994
DISTRIBUTION
PPB : 0.813362
VD : 0.663
BBB Penetration : 0.088
Fu : 0.114503
METABOLISM
CYP 1A2 inhibitor : 0.06
CYP 1A2 substrate : 0.121
CYP 2C19 inhibitor : 0.022
CYP 2C19 substrate : 0.146
CYP 2C9 inhibitor : 0.112
CYP 2C9 substrate : 0.231
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.18
CYP 3A4 inhibitor : 0.099
CYP 3A4 substrate : 0.109
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MEDICINAL CHEMISTRY
QED : 0.282
SAscore : 4.013
Fsp : 0.259
MCE-18 : 115.294
NPscore : 1.544
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.007
H-HT : 0.65
DILI : 0.982
AMES Toxicity : 0.863
Rat Oral Acute Toxicity : 0.056
FDAMDD : 0.032
Skin Sensitization : 0.076
Carcinogencity : 0.95
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.013
Bioconcentration Factor : 1.412
IGC50 : 4.909
LC50FM : 6.129
LC50DM : 6.424
NR-AR : 0.525
NR-AR-LBD: 0.437
NR-AhR : 0.968
NR-Aromatase : 0.827
NR-ER : 0.122
NR-ER-LBD : 0.015
NR-PPAR-gamma : 0.772
SR-ARE : 0.841
SR-ATAD5 : 0.3
SR-HSE : 0.032
SR-MMP : 0.887
SR-p53 : 0.929
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 2
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 2.682
t1/2 : 0.065
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