Canonical Smiles : Cc1=Cc2=C(C=C1Oc)C(C(=O)C=C2C(C)C)(C)O
Inchi Key : Vmekkhyiqyolha-Mrxnpfedsa-N
IUPAC : (1R)-1-Hydroxy-7-Methoxy-1,6-Dimethyl-4-Propan-2-Ylnaphthalen-2-One
Pubchem ID : 108125
Smiles : COc1cc2c(cc1C)C(=C(C)C)CC(=O)C2(C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 260.14
Volume : 281.368
Density : 0.925
nHA : 3
nHD : 1
nRot : 1
nRing : 2
Max Ring : 10
nHet: 3
fChar : 0
nRig : 13
Flexibility : 0.077
Stereo Centers : 1
TPSA : 46.53
logS : -4.058
logP: 3.146
logD7.4 : 2.806
ABSORPTION
Caco-2 Permeability : -4.753
MDCK Permeability : 0.0000170823
Pgp-inhibitor : 0.131
Pgp-substrate : 0.756
HIA : 0.014
F20% : 0.898
F30% : 0.236
DISTRIBUTION
PPB : 0.741845
VD : 1.778
BBB Penetration : 0.955
Fu : 0.238475
METABOLISM
CYP 1A2 inhibitor : 0.558
CYP 1A2 substrate : 0.516
CYP 2C19 inhibitor : 0.369
CYP 2C19 substrate : 0.9
CYP 2C9 inhibitor : 0.078
CYP 2C9 substrate : 0.309
CYP 2D6 inhibitor : 0.029
CYP 2D6 substrate : 0.4
CYP 3A4 inhibitor : 0.143
CYP 3A4 substrate : 0.912
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MEDICINAL CHEMISTRY
QED : 0.844
SAscore : 3.497
Fsp : 0.438
MCE-18 : 50.783
NPscore : 1.33
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.025
H-HT : 0.093
DILI : 0.563
AMES Toxicity : 0.31
Rat Oral Acute Toxicity : 0.132
FDAMDD : 0.465
Skin Sensitization : 0.782
Carcinogencity : 0.347
Eye Corrosion : 0.008
Eye Irritation : 0.056
Respiratory Toxicity : 0.902
Bioconcentration Factor : 0.542
IGC50 : 2.937
LC50FM : 3.8
LC50DM : 3.924
NR-AR : 0.183
NR-AR-LBD: 0.037
NR-AhR : 0.446
NR-Aromatase : 0.174
NR-ER : 0.166
NR-ER-LBD : 0.024
NR-PPAR-gamma : 0.008
SR-ARE : 0.09
SR-ATAD5 : 0.064
SR-HSE : 0.015
SR-MMP : 0.343
SR-p53 : 0.717
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 6.666
t1/2 : 0.813
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