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CC(=O)CC(C)(C)C(=O)Nc1ccc(F)cc1
CC(=O)CC(C)(C)C(=O)Nc1ccc(F)cc1
Optimized 10
CC(C)(CC(=O)Nc1ccc(F)cc1)C(=O)NC1CC1
C15H19FN2O2
MolWeight278.33
TPSA58.2
logP2.46
QED0.87
SAscore2.05
Similarity0.62
CC(=O)CC(C)(C)C(=O)Nc1ccc(N2CCCC2=O)cc1
C17H22N2O3
MolWeight302.37
TPSA66.48
logP2.76
QED0.91
SAscore2.26
Similarity0.59
CC(=O)CC(C)(C)C(=O)Nc1ccc(F)cc1-c1ccccc1
C19H20FNO2
MolWeight313.37
TPSA46.17
logP4.44
QED0.89
SAscore2.14
Similarity0.54
CC(=O)C(C)(C)NC(=O)C1(Nc2ccc(F)cc2)CC1
C15H19FN2O2
MolWeight278.33
TPSA58.2
logP2.25
QED0.87
SAscore2.6
Similarity0.51
CCC(=O)CC(C)(C)C(=O)Nc1ccc(-c2nn[nH]n2)cc1
C15H19N5O2
MolWeight301.35
TPSA100.63
logP2.2
QED0.85
SAscore2.5
Similarity0.49
COC(=O)CC(C)(C)C(=O)Nc1ccc(C(=O)C2CC2C)cc1
C18H23NO4
MolWeight317.39
TPSA72.47
logP3.05
QED0.65
SAscore2.99
Similarity0.49
CC(=O)CC(C)(C)C(=O)NC1CCc2cc(F)ccc2C1
C17H22FNO2
MolWeight291.37
TPSA46.17
logP2.81
QED0.93
SAscore2.94
Similarity0.48
CC(=O)CC1(CCNC(=O)C(C)(C)c2ccc(F)cc2)CC1
C18H24FNO2
MolWeight305.39
TPSA46.17
logP3.37
QED0.84
SAscore2.56
Similarity0.46
CC(=O)CC(C)(C)C(=O)NCc1ccccc1C1CC1
C17H23NO2
MolWeight273.38
TPSA46.17
logP3.19
QED0.86
SAscore2.35
Similarity0.43
CC(=O)CC(C)(C)C(=O)NCc1nccc2ccccc12
C17H20N2O2
MolWeight284.36
TPSA59.06
logP2.86
QED0.92
SAscore2.4
Similarity0.43
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)237.27
???
Molecular Refractivity (MR)64.109
???
Volume222
???
Density1.069
???
pKa5.093
???
Check Acidbase
???
nHA2
???
nHD1
???
nRot4
???
nRing1
???
MaxRing6
???
nHet4
???
fChar0
???
nRig8
???
Flexibility0.5
???
Stereo Centers0
???
TPSA46.17
???
logS-2.501
???
logP2.77
???
Medicinal Chemistry
QED0.875
???
SAscore2.038
???
SCscore2.261
???
Fsp30.385
???
NPscore-0.974
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.486
???
MDCK Permeability1.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB73.980%
???
VD1.196
???
BBB Penetration+++
???
Fu23.014%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL1.853
???
T1/20.988
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors0.146
???
IGC500.86
???
LC50FM4.024
???
LC50DM9.265
???
Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
???
NR-AhR+
???
NR-Aromatase---
???
NR-ER--
???
NR-ER-LBD---
???
NR-PPAR-gamma---
???
SR-ARE---
???
SR-ATAD5---
???
SR-HSE---
???
SR-MMP--
???
SR-p53---
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
???
Genotoxic Carcinogenicity Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule5 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule4 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???