Canonical Smiles : Coc1=Cc(=Cc(=C1O)Oc)C2C(C(Cc3=Cc(=C(C(=C23)Oc)O)Oc)Co)Co
Inchi Key : Zdvzkbofchoplm-Uhfffaoysa-N
IUPAC : 8-(4-Hydroxy-3,5-Dimethoxyphenyl)-6,7-Bis(Hydroxymethyl)-1,3-Dimethoxy-5,6,7,8-Tetrahydronaphthalen-2-Ol
Pubchem ID : 317840
Smiles : COc1cc(C2c3c(cc(OC)c(O)c3OC)CC(CO)C2CO)cc(OC)c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 420.18
Volume : 417.902
Density : 1.005
nHA : 8
nHD : 4
nRot : 7
nRing : 3
Max Ring : 10
nHet: 8
fChar : 0
nRig : 17
Flexibility : 0.412
Stereo Centers : 3
TPSA : 117.84
logS : -4.139
logP: 1.237
logD7.4 : 1.759
ABSORPTION
Caco-2 Permeability : -5.039
MDCK Permeability : 0.0000083737
Pgp-inhibitor : 0.003
Pgp-substrate : 0.033
HIA : 0.049
F20% : 0.012
F30% : 0.012
DISTRIBUTION
PPB : 0.932678
VD : 0.491
BBB Penetration : 0.018
Fu : 0.101113
METABOLISM
CYP 1A2 inhibitor : 0.024
CYP 1A2 substrate : 0.944
CYP 2C19 inhibitor : 0.014
CYP 2C19 substrate : 0.92
CYP 2C9 inhibitor : 0.026
CYP 2C9 substrate : 0.666
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.741
CYP 3A4 inhibitor : 0.348
CYP 3A4 substrate : 0.912
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MEDICINAL CHEMISTRY
QED : 0.538
SAscore : 3.716
Fsp : 0.455
MCE-18 : 68.25
NPscore : 1.693
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.077
H-HT : 0.147
DILI : 0.053
AMES Toxicity : 0.032
Rat Oral Acute Toxicity : 0.106
FDAMDD : 0.299
Skin Sensitization : 0.424
Carcinogencity : 0.016
Eye Corrosion : 0.003
Eye Irritation : 0.028
Respiratory Toxicity : 0.153
Bioconcentration Factor : 1.482
IGC50 : 3.754
LC50FM : 3.796
LC50DM : 6.765
NR-AR : 0.195
NR-AR-LBD: 0.081
NR-AhR : 0.732
NR-Aromatase : 0.818
NR-ER : 0.074
NR-ER-LBD : 0.023
NR-PPAR-gamma : 0.903
SR-ARE : 0.461
SR-ATAD5 : 0.751
SR-HSE : 0.826
SR-MMP : 0.791
SR-p53 : 0.922
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 10.432
t1/2 : 0.754
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