Canonical Smiles : CC(C)C(=O)C1=C(C(=C(C(=C1O)CC=C(C)C)O)CC=C(C)C)O
Inchi Key : KKFIZYKKQLWBKH-UHFFFAOYSA-N
IUPAC : 2-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]propan-1-one
Pubchem ID : 25203730
Smiles : CC(C)C(=O)C1=C(C(=C(C(=C1O)CC=C(C)C)O)CC=C(C)C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 332.2
Volume : 365.262
Density : 0.909
nHA : 4
nHD : 3
nRot : 6
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 9
Flexibility : 0.667
Stereo Centers : 0
TPSA : 77.76
logS : -4.275
logP: 6.11
logD7.4 : 3.052
ABSORPTION
Caco-2 Permeability : -4.788
MDCK Permeability : 0.0000137718
Pgp-inhibitor : 0.696
Pgp-substrate : 0.072
HIA : 0.031
F20% : 0.975
F30% : 0.244
DISTRIBUTION
PPB : 0.933019
VD : 4.773
BBB Penetration : 0.03
Fu : 0.0702175
METABOLISM
CYP 1A2 inhibitor : 0.697
CYP 1A2 substrate : 0.412
CYP 2C19 inhibitor : 0.45
CYP 2C19 substrate : 0.199
CYP 2C9 inhibitor : 0.777
CYP 2C9 substrate : 0.839
CYP 2D6 inhibitor : 0.687
CYP 2D6 substrate : 0.248
CYP 3A4 inhibitor : 0.199
CYP 3A4 substrate : 0.162
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MEDICINAL CHEMISTRY
QED : 0.523
SAscore : 3.036
Fsp : 0.45
MCE-18 : 13
NPscore : 1.536
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 : 0.011
H-HT : 0.807
DILI : 0.356
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.266
FDAMDD : 0.029
Skin Sensitization : 0.91
Carcinogencity : 0.097
Eye Corrosion : 0.003
Eye Irritation : 0.27
Respiratory Toxicity : 0.675
Bioconcentration Factor : 1.296
IGC50 : 4.196
LC50FM : 5.436
LC50DM : 6.289
NR-AR : 0.019
NR-AR-LBD: 0.072
NR-AhR : 0.21
NR-Aromatase : 0.441
NR-ER : 0.74
NR-ER-LBD : 0.681
NR-PPAR-gamma : 0.813
SR-ARE : 0.795
SR-ATAD5 : 0.017
SR-HSE : 0.91
SR-MMP : 0.965
SR-p53 : 0.943
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 : 11.895
t1/2 : 0.183
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