Canonical Smiles : C1=Cc2=C(C(=C1)O)C(=O)C3=C(C2(C4C(C(C(C(O4)Co)O)O)O)O)C=C(C=C3O)Co
Inchi Key : Wrqprolxesijke-Crzbqjgtsa-N
IUPAC : (10R)-1,8,10-Trihydroxy-3-(Hydroxymethyl)-10-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Anthracen-9-One
Pubchem ID : 14889736
Smiles : O=C1c2c(O)cccc2C(O)(C2OC(CO)C(O)C(O)C2O)c2cc(CO)cc(O)c21
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 434.12
Volume : 406.993
Density : 1.067
nHA : 10
nHD : 8
nRot : 3
nRing : 4
Max Ring : 14
nHet: 10
fChar : 0
nRig : 23
Flexibility : 0.13
Stereo Centers : 6
TPSA : 188.14
logS : -2.344
logP: -0.733
logD7.4 : -0.022
ABSORPTION
Caco-2 Permeability : -6.022
MDCK Permeability : 0.0000179545
Pgp-inhibitor : 0.003
Pgp-substrate : 0.101
HIA : 0.967
F20% : 0.976
F30% : 0.999
DISTRIBUTION
PPB : 0.703006
VD : 1.373
BBB Penetration : 0.398
Fu : 0.410054
METABOLISM
CYP 1A2 inhibitor : 0.026
CYP 1A2 substrate : 0.043
CYP 2C19 inhibitor : 0.01
CYP 2C19 substrate : 0.059
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.143
CYP 2D6 inhibitor : 0.026
CYP 2D6 substrate : 0.124
CYP 3A4 inhibitor : 0.021
CYP 3A4 substrate : 0.11
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MEDICINAL CHEMISTRY
QED : 0.274
SAscore : 4.306
Fsp : 0.381
MCE-18 : 95.586
NPscore : 2.155
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.029
H-HT : 0.098
DILI : 0.861
AMES Toxicity : 0.678
Rat Oral Acute Toxicity : 0.141
FDAMDD : 0.015
Skin Sensitization : 0.081
Carcinogencity : 0.05
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.048
Bioconcentration Factor : 0.596
IGC50 : 3.268
LC50FM : 3.981
LC50DM : 4.855
NR-AR : 0.474
NR-AR-LBD: 0.145
NR-AhR : 0.461
NR-Aromatase : 0.831
NR-ER : 0.176
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.414
SR-ARE : 0.161
SR-ATAD5 : 0.049
SR-HSE : 0.031
SR-MMP : 0.353
SR-p53 : 0.338
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.39
t1/2 : 0.249
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