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Details of : Aurantiamide Acetate
Canonical Smiles : Cc(=O)Occ(Cc1=Cc=Cc=C1)Nc(=O)C(Cc2=Cc=Cc=C2)Nc(=O)C3=Cc=Cc=C3
Inchi Key : Vzpaurmdjzoghu-Skcdsabhsa-N
IUPAC : [(2S)-2-[(2-Benzamido-3-Phenylpropanoyl)Amino]-3-Phenylpropyl] Acetate
Pubchem ID : 124319
Smiles : CC(=O)OCC(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 444.2
Volume : 475.396
Density : 0.934
nHA : 6
nHD : 2
nRot : 13
nRing : 3
Max Ring : 6
nHet: 6
fChar : 0
nRig : 21
Flexibility : 0.619
Stereo Centers : 2
TPSA : 84.5
logS : -4.418
logP: 3.62
logD7.4 : 3.843
ABSORPTION
Caco-2 Permeability : -4.971
MDCK Permeability : 0.00015925
Pgp-inhibitor : 0.75
Pgp-substrate : 0.003
HIA : 0.546
F20% : 0.991
F30% : 0.425
DISTRIBUTION
PPB : 0.963161
VD : 0.424
BBB Penetration : 0.114
Fu : 0.0397572
METABOLISM
CYP 1A2 inhibitor : 0.331
CYP 1A2 substrate : 0.055
CYP 2C19 inhibitor : 0.875
CYP 2C19 substrate : 0.065
CYP 2C9 inhibitor : 0.938
CYP 2C9 substrate : 0.156
CYP 2D6 inhibitor : 0.351
CYP 2D6 substrate : 0.273
CYP 3A4 inhibitor : 0.923
CYP 3A4 substrate : 0.509
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MEDICINAL CHEMISTRY
QED : 0.47
SAscore : 2.692
Fsp : 0.222
MCE-18 : 34
NPscore : 0.014
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.578
H-HT : 0.499
DILI : 0.861
AMES Toxicity : 0.785
Rat Oral Acute Toxicity : 0.039
FDAMDD : 0.126
Skin Sensitization : 0.3
Carcinogencity : 0.484
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.009
Bioconcentration Factor : 0.516
IGC50 : 3.686
LC50FM : 4.733
LC50DM : 5.396
NR-AR : 0.014
NR-AR-LBD: 0.113
NR-AhR : 0.021
NR-Aromatase : 0.017
NR-ER : 0.21
NR-ER-LBD : 0.004
NR-PPAR-gamma : 0.513
SR-ARE : 0.166
SR-ATAD5 : 0.213
SR-HSE : 0.034
SR-MMP : 0.4
SR-p53 : 0.029
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.01
t1/2 : 0.716
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