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CC(=O)Nc1cc(C)c(-c2ccc(O)cc2)c(C)c1
CC(=O)Nc1cc(C)c(-c2ccc(O)cc2)c(C)c1
Optimized 10
CC(=O)Nc1cc(C)c(-c2ccc(O)cc2)c(C2CC2)c1
C18H19NO2
MolWeight281.36
TPSA49.33
logP4.2
QED0.89
SAscore2.13
Similarity0.72
CC(=O)Nc1ccc2c(=O)c(C)c(C)c(-c3ccc(O)cc3)cc2c1
C21H19NO3
MolWeight333.39
TPSA66.4
logP4.15
QED0.74
SAscore2.2
Similarity0.53
CC(=O)Nc1ccc(C)c(-c2ccc3nc(C)sc3c2)c1
C17H16N2OS
MolWeight296.39
TPSA41.99
logP4.54
QED0.75
SAscore2.0
Similarity0.48
CCNC(=O)C1(c2ccc(C)c(-c3ccc(O)cc3)c2C)CC1
C20H23NO2
MolWeight309.41
TPSA49.33
logP3.84
QED0.9
SAscore2.43
Similarity0.47
CC(=O)Nc1ccc(C)c(S(=O)(=O)Nc2ccc(O)cc2)c1
C15H16N2O4S
MolWeight320.37
TPSA95.5
logP2.46
QED0.75
SAscore1.83
Similarity0.47
CC(=O)Nc1cc(C)c(-n2ncc(O)c2-c2ccco2)c(C)c1
C17H17N3O3
MolWeight311.34
TPSA80.29
logP3.41
QED0.78
SAscore2.64
Similarity0.47
CC(=O)Nc1cc(C)c(Cc2ccc(O)cc2)c(Cl)n1
C15H15ClN2O2
MolWeight290.75
TPSA62.22
logP3.3
QED0.85
SAscore2.3
Similarity0.47
CC(=O)Nc1cc(C)c(S(=O)(=O)c2ccc(O)cc2)cn1
C14H14N2O4S
MolWeight306.34
TPSA96.36
logP1.89
QED0.9
SAscore2.23
Similarity0.45
CC(=O)Nc1ccc(-c2cc(C)c(C(=O)O)s2)c(C)c1
C15H15NO3S
MolWeight289.36
TPSA66.4
logP3.69
QED0.91
SAscore2.15
Similarity0.45
CC(=O)Nc1cc(C)c(CNCC(C)c2ccc(O)cc2)cn1
C18H23N3O2
MolWeight313.4
TPSA74.25
logP2.95
QED0.77
SAscore2.75
Similarity0.43
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)255.32
???
Molecular Refractivity (MR)77.32
???
Volume244
???
Density1.046
???
pKa4.129
???
Check Acidbase
???
nHA2
???
nHD2
???
nRot2
???
nRing2
???
MaxRing6
???
nHet3
???
fChar0
???
nRig13
???
Flexibility0.154
???
Stereo Centers0
???
TPSA49.33
???
logS-3.911
???
logP3.634
???
Medicinal Chemistry
QED0.86
???
SAscore1.85
???
SCscore2.968
???
Fsp30.188
???
NPscore-0.426
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.43
???
MDCK Permeability2.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB89.256%
???
VD1.667
???
BBB Penetration+
???
Fu7.225%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+
???
Excretion
CL1.84
???
T1/20.896
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD-
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors1.601
???
IGC501.874
???
LC50FM5.084
???
LC50DM9.714
???
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 Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???