Canonical Smiles : CC(C)CC(=O)C1=C(C(=C(C(=C1O)CC=C(C)C)O)CC=C(C)C)O
Inchi Key : NQYBQBZOHCACCR-UHFFFAOYSA-N
IUPAC : 3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]butan-1-one
Pubchem ID : 6450808
Smiles : CC(C)=CCc1c(O)c(CC=C(C)C)c(O)c(C(=O)CC(C)C)c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 346.21
Volume : 382.558
Density : 0.905
nHA : 4
nHD : 3
nRot : 7
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 9
Flexibility : 0.778
Stereo Centers : 0
TPSA : 77.76
logS : -4.331
logP: 6.631
logD7.4 : 3.73
ABSORPTION
Caco-2 Permeability : -4.799
MDCK Permeability : 0.0000134244
Pgp-inhibitor : 0.712
Pgp-substrate : 0.011
HIA : 0.026
F20% : 0.972
F30% : 0.224
DISTRIBUTION
PPB : 0.934559
VD : 4.229
BBB Penetration : 0.024
Fu : 0.0646912
METABOLISM
CYP 1A2 inhibitor : 0.338
CYP 1A2 substrate : 0.195
CYP 2C19 inhibitor : 0.562
CYP 2C19 substrate : 0.217
CYP 2C9 inhibitor : 0.822
CYP 2C9 substrate : 0.957
CYP 2D6 inhibitor : 0.389
CYP 2D6 substrate : 0.215
CYP 3A4 inhibitor : 0.133
CYP 3A4 substrate : 0.095
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MEDICINAL CHEMISTRY
QED : 0.477
SAscore : 3.019
Fsp : 0.476
MCE-18 : 13
NPscore : 1.442
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.007
H-HT : 0.804
DILI : 0.578
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.365
FDAMDD : 0.03
Skin Sensitization : 0.91
Carcinogencity : 0.112
Eye Corrosion : 0.003
Eye Irritation : 0.32
Respiratory Toxicity : 0.534
Bioconcentration Factor : 1.373
IGC50 : 4.451
LC50FM : 5.799
LC50DM : 6.266
NR-AR : 0.009
NR-AR-LBD: 0.075
NR-AhR : 0.244
NR-Aromatase : 0.334
NR-ER : 0.775
NR-ER-LBD : 0.643
NR-PPAR-gamma : 0.827
SR-ARE : 0.802
SR-ATAD5 : 0.024
SR-HSE : 0.895
SR-MMP : 0.967
SR-p53 : 0.952
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 14.156
t1/2 : 0.203
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