Canonical Smiles : Coc1=C(C=Cc(=C1)C2C(C(=Cc3=C2C(=C(C=C3)O)Oc)C=O)Co)O
Inchi Key : Zlczjornmcgotr-Kbxcaebgsa-N
IUPAC : (3R,4S)-6-Hydroxy-4-(4-Hydroxy-3-Methoxyphenyl)-3-(Hydroxymethyl)-5-Methoxy-3,4-Dihydronaphthalene-2-Carbaldehyde
Pubchem ID : 21574226
Smiles : COc1cc(C2=c3c(OC)c(O)ccc3=CC(C=O)C2CO)ccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 356.13
Volume : 360.456
Density : 0.988
nHA : 6
nHD : 3
nRot : 5
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 18
Flexibility : 0.278
Stereo Centers : 2
TPSA : 96.22
logS : -3.554
logP: 1.467
logD7.4 : 1.728
ABSORPTION
Caco-2 Permeability : -4.944
MDCK Permeability : 0.0000077405
Pgp-inhibitor : 0.007
Pgp-substrate : 0.001
HIA : 0.032
F20% : 0.023
F30% : 0.01
DISTRIBUTION
PPB : 0.865618
VD : 0.862
BBB Penetration : 0.02
Fu : 0.0821232
METABOLISM
CYP 1A2 inhibitor : 0.947
CYP 1A2 substrate : 0.784
CYP 2C19 inhibitor : 0.038
CYP 2C19 substrate : 0.333
CYP 2C9 inhibitor : 0.046
CYP 2C9 substrate : 0.801
CYP 2D6 inhibitor : 0.486
CYP 2D6 substrate : 0.211
CYP 3A4 inhibitor : 0.67
CYP 3A4 substrate : 0.239
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MEDICINAL CHEMISTRY
QED : 0.677
SAscore : 3.948
Fsp : 0.25
MCE-18 : 60.04
NPscore : 1.313
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.046
H-HT : 0.253
DILI : 0.239
AMES Toxicity : 0.159
Rat Oral Acute Toxicity : 0.043
FDAMDD : 0.617
Skin Sensitization : 0.96
Carcinogencity : 0.36
Eye Corrosion : 0.003
Eye Irritation : 0.181
Respiratory Toxicity : 0.233
Bioconcentration Factor : 0.691
IGC50 : 4.107
LC50FM : 4.526
LC50DM : 5.579
NR-AR : 0.028
NR-AR-LBD: 0.567
NR-AhR : 0.975
NR-Aromatase : 0.874
NR-ER : 0.336
NR-ER-LBD : 0.626
NR-PPAR-gamma : 0.949
SR-ARE : 0.916
SR-ATAD5 : 0.721
SR-HSE : 0.89
SR-MMP : 0.957
SR-p53 : 0.867
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 12.247
t1/2 : 0.887
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