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CC(C)C(=O)N(c1ccccc1)c1ccccc1
CC(C)C(=O)N(c1ccccc1)c1ccccc1
Optimized 10
CC(C)C(=O)N(c1ccccc1)c1ccccc1C(=O)O
C17H17NO3
MolWeight283.33
TPSA57.61
logP3.71
QED0.93
SAscore2.07
Similarity0.65
CC(C)C(=O)N(c1ccccc1)S(=O)(=O)c1ccccc1
C16H17NO3S
MolWeight303.38
TPSA54.45
logP3.06
QED0.87
SAscore1.96
Similarity0.65
CC(C)C(=O)N(c1ccccc1)C(CO)c1ccccc1
C18H21NO2
MolWeight283.37
TPSA40.54
logP3.41
QED0.91
SAscore2.59
Similarity0.64
CC(C)C(=O)N(CCSc1ccccc1)c1ccccc1
C18H21NOS
MolWeight299.44
TPSA20.31
logP4.47
QED0.73
SAscore2.03
Similarity0.63
CC(C)C(=O)N(N=C(O)C(=O)c1ccccc1)c1ccccc1
C18H18N2O3
MolWeight310.35
TPSA69.97
logP3.43
QED0.4
SAscore2.53
Similarity0.6
CC(C)C(=O)N(c1ccccc1)C1(c2ccccc2)C=CN=C1
C20H20N2O
MolWeight304.39
TPSA32.67
logP4.17
QED0.83
SAscore3.36
Similarity0.58
CC(C)C(=O)N(c1ccccc1)[C@H]1C(=O)c2ccccc21
C18H17NO2
MolWeight279.34
TPSA37.38
logP3.61
QED0.86
SAscore2.8
Similarity0.57
CC(C)C(=O)N(c1ccccc1)C1(C(C)C)c2ccccc21
C20H23NO
MolWeight293.41
TPSA20.31
logP4.59
QED0.81
SAscore2.69
Similarity0.56
CC(C)C(=O)N(Cc1ccccc1)C[C@H](C)c1ccccc1
C20H25NO
MolWeight295.43
TPSA20.31
logP4.47
QED0.77
SAscore2.32
Similarity0.55
CC(C)C(=O)N(Cc1ccccc1)C(=O)Nc1ccccc1
C18H20N2O2
MolWeight296.37
TPSA49.41
logP3.9
QED0.93
SAscore1.94
Similarity0.55
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)239.32
???
Molecular Refractivity (MR)74.868
???
Volume234
???
Density1.023
???
pKa6.118
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot3
???
nRing2
???
MaxRing6
???
nHet2
???
fChar0
???
nRig13
???
Flexibility0.231
???
Stereo Centers0
???
TPSA20.31
???
logS-3.813
???
logP4.007
???
Medicinal Chemistry
QED0.792
???
SAscore1.826
???
SCscore2.114
???
Fsp30.188
???
NPscore-0.636
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.605
???
MDCK Permeability1.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB98.990%
???
VD2.488
???
BBB Penetration++
???
Fu7.150%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL1.78
???
T1/20.625
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion-
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.718
???
IGC501.76
???
LC50FM4.935
???
LC50DM9.122
???
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 Rule0 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???