Canonical Smiles : CCCCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O
Inchi Key : AIULWNKTYPZYAN-SFHVURJKSA-N
IUPAC : (5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
Pubchem ID : 168115
Smiles : CCCCCCCCCC(O)CC(=O)CCc1ccc(O)c(OC)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 350.25
Volume : 387.831
Density : 0.903
nHA : 4
nHD : 2
nRot : 14
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 7
Flexibility : 2
Stereo Centers : 1
TPSA : 66.76
logS : -4.604
logP: 4.465
logD7.4 : 4.01
ABSORPTION
Caco-2 Permeability : -4.647
MDCK Permeability : 0.0000217866
Pgp-inhibitor : 0.763
Pgp-substrate : 0.987
HIA : 0.01
F20% : 0.999
F30% : 0.956
DISTRIBUTION
PPB : 0.966598
VD : 1.032
BBB Penetration : 0.924
Fu : 0.00897695
METABOLISM
CYP 1A2 inhibitor : 0.618
CYP 1A2 substrate : 0.91
CYP 2C19 inhibitor : 0.655
CYP 2C19 substrate : 0.354
CYP 2C9 inhibitor : 0.479
CYP 2C9 substrate : 0.944
CYP 2D6 inhibitor : 0.452
CYP 2D6 substrate : 0.879
CYP 3A4 inhibitor : 0.609
CYP 3A4 substrate : 0.137
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MEDICINAL CHEMISTRY
QED : 0.473
SAscore : 2.632
Fsp : 0.667
MCE-18 : 16
NPscore : 1.283
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.109
H-HT : 0.234
DILI : 0.037
AMES Toxicity : 0.125
Rat Oral Acute Toxicity : 0.023
FDAMDD : 0.586
Skin Sensitization : 0.864
Carcinogencity : 0.044
Eye Corrosion : 0.033
Eye Irritation : 0.727
Respiratory Toxicity : 0.338
Bioconcentration Factor : 1.039
IGC50 : 5.059
LC50FM : 4.848
LC50DM : 5.012
NR-AR : 0.164
NR-AR-LBD: 0.004
NR-AhR : 0.214
NR-Aromatase : 0.448
NR-ER : 0.242
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.976
SR-ARE : 0.352
SR-ATAD5 : 0.012
SR-HSE : 0.48
SR-MMP : 0.92
SR-p53 : 0.386
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 12.323
t1/2 : 0.823
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