Canonical Smiles : Cc1=Cc2=C(C(=C1)O)C(=C(C(=C2C(C)C)O)O)C=O
Inchi Key : Wwhrtlinnbkcgl-Uhfffaoysa-N
IUPAC : 2,3,8-Trihydroxy-6-Methyl-4-Propan-2-Ylnaphthalene-1-Carbaldehyde
Pubchem ID : 115300
Smiles : Cc1cc(O)c2c(C=O)c(O)c(O)c(C(C)C)c2c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 260.1
Volume : 270.225
Density : 0.963
nHA : 4
nHD : 3
nRot : 2
nRing : 2
Max Ring : 10
nHet: 4
fChar : 0
nRig : 12
Flexibility : 0.167
Stereo Centers : 0
TPSA : 77.76
logS : -3.812
logP: 4.15
logD7.4 : 2.654
ABSORPTION
Caco-2 Permeability : -4.92
MDCK Permeability : 0.00000810985
Pgp-inhibitor : 0.003
Pgp-substrate : 0.003
HIA : 0.018
F20% : 0.804
F30% : 0.857
DISTRIBUTION
PPB : 0.993461
VD : 0.389
BBB Penetration : 0.029
Fu : 0.0136049
METABOLISM
CYP 1A2 inhibitor : 0.95
CYP 1A2 substrate : 0.823
CYP 2C19 inhibitor : 0.087
CYP 2C19 substrate : 0.141
CYP 2C9 inhibitor : 0.603
CYP 2C9 substrate : 0.602
CYP 2D6 inhibitor : 0.572
CYP 2D6 substrate : 0.225
CYP 3A4 inhibitor : 0.143
CYP 3A4 substrate : 0.129
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MEDICINAL CHEMISTRY
QED : 0.572
SAscore : 3.007
Fsp : 0.267
MCE-18 : 15
NPscore : 1.335
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.022
DILI : 0.598
AMES Toxicity : 0.529
Rat Oral Acute Toxicity : 0.086
FDAMDD : 0.928
Skin Sensitization : 0.922
Carcinogencity : 0.061
Eye Corrosion : 0.098
Eye Irritation : 0.943
Respiratory Toxicity : 0.902
Bioconcentration Factor : 0.741
IGC50 : 3.848
LC50FM : 5.028
LC50DM : 5.805
NR-AR : 0.01
NR-AR-LBD: 0.378
NR-AhR : 0.829
NR-Aromatase : 0.069
NR-ER : 0.292
NR-ER-LBD : 0.636
NR-PPAR-gamma : 0.958
SR-ARE : 0.88
SR-ATAD5 : 0.219
SR-HSE : 0.823
SR-MMP : 0.94
SR-p53 : 0.963
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 9
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 3
EXCRETION
CL : 2.249
t1/2 : 0.691
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