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CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
Optimized 10
CCC1(c2ccccc2)C(=O)NC(=O)NS(=O)(=O)C1=O
C12H12N2O5S
MolWeight296.05
TPSA109.41
logP0.9
QED0.75
SAscore3.41
Similarity0.68
CCC1(c2ccccc2)C(=O)NC(=O)NC(=O)c2ccccc21
C18H16N2O3
MolWeight308.12
TPSA75.27
logP2.49
QED0.89
SAscore2.84
Similarity0.62
CCN1C(=O)NC(=O)C(CC)(c2ccccc2)C1=O
C14H16N2O3
MolWeight260.12
TPSA66.48
logP2.01
QED0.84
SAscore2.84
Similarity0.62
CCC1(c2ccccc2)C(=O)NC(=O)NCC(C)C(=O)NC(=O)C1=O
C17H19N3O5
MolWeight345.13
TPSA121.44
logP0.31
QED0.4
SAscore4.06
Similarity0.58
CCC1(c2ccccc2)C(=O)NC(=O)NC1C
C13H16N2O2
MolWeight232.12
TPSA58.2
logP1.86
QED0.81
SAscore3.39
Similarity0.57
CCC1(C=CC=Cc2ccccc2)C(=O)NC(=O)NC1=O
C16H16N2O3
MolWeight284.12
TPSA75.27
logP2.24
QED0.66
SAscore3.04
Similarity0.56
CCC1(c2ccccc2)NC(=O)NC(=O)C(CC)(c2ccccc2)C(=O)NC1=O
C22H23N3O4
MolWeight393.17
TPSA104.37
logP2.18
QED0.55
SAscore3.78
Similarity0.54
CCC1(c2ccccc2)CC(=O)NC1=O
C12H13NO2
MolWeight203.09
TPSA46.17
logP1.7
QED0.74
SAscore2.79
Similarity0.53
CCC1(c2ccccc2)C(=O)NC(=O)c2ccccc21
C17H15NO2
MolWeight265.11
TPSA46.17
logP2.74
QED0.85
SAscore2.74
Similarity0.53
C#CC(=CC=CN1C(=O)NC(=O)C(CC)(c2ccccc2)C(CO)C1=O)COC
C22H24N2O5
MolWeight396.17
TPSA95.94
logP2.2
QED0.54
SAscore4.43
Similarity0.37
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)232.24
???
Molecular Refractivity (MR)60.092
???
Volume204
???
Density1.138
???
pKa7.723
???
Check Acidbase
???
nHA3
???
nHD2
???
nRot2
???
nRing2
???
MaxRing6
???
nHet5
???
fChar0
???
nRig15
???
Flexibility0.133
???
Stereo Centers0
???
TPSA75.27
???
logS-2.528
???
logP0.7
???
Medicinal Chemistry
QED0.737
???
SAscore2.386
???
SCscore2.23
???
Fsp30.25
???
NPscore0.068
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.908
???
MDCK Permeability-1.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB39.964%
???
VD0.537
???
BBB Penetration+++
???
Fu55.173%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL0.705
???
T1/20.375
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.294
???
IGC50-0.33
???
LC50FM2.844
???
LC50DM9.107
???
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 Rule1 alert(s)
???
Genotoxic Carcinogenicity Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???