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CCC(CC)C(=O)Nc1cc(C(=O)O)ccc1NC(C)=O
CCC(CC)C(=O)Nc1cc(C(=O)O)ccc1NC(C)=O
Optimized 10
CCC(CC)C(=O)Nc1cc(C(=O)O)ccc1NC(=O)[C@H]1CCOC1
C18H24N2O5
MolWeight348.17
TPSA104.73
logP3.09
QED0.7
SAscore2.71
Similarity0.69
CCC(CC)C(=O)Nc1cc(C(=O)O)ccc1NC(=O)c1ccc[nH]1
C18H21N3O4
MolWeight343.15
TPSA111.29
logP3.44
QED0.62
SAscore2.31
Similarity0.69
CCC(CC)C(=O)Nc1cc(C(=O)O)ccc1NC(=O)C1(CC)CCNC1
C20H29N3O4
MolWeight375.22
TPSA107.53
logP2.92
QED0.56
SAscore2.99
Similarity0.67
CCC(CC)C(=O)Nc1cc(C(=O)O)ccc1-n1ccc(O)c1NC(C)=O
C19H23N3O5
MolWeight373.16
TPSA120.66
logP2.95
QED0.59
SAscore2.67
Similarity0.65
CCC(CC)C(=O)Nc1cc(C(=O)O)ccc1NC(=O)C1(CC)CCNC1=O
C20H27N3O5
MolWeight389.2
TPSA124.6
logP2.49
QED0.51
SAscore3.26
Similarity0.65
CCC(CC)C(=O)Nc1cc(C(=O)O)ccc1NC(=O)C1(CC)CNCC1=O
C20H27N3O5
MolWeight389.2
TPSA124.6
logP2.34
QED0.51
SAscore3.37
Similarity0.65
CCC(CC)C(=O)Nc1cc(C(=O)O)ccc1NC(=O)N1C(C)=CC[C@H]1C(=O)O
C20H25N3O6
MolWeight403.17
TPSA136.04
logP2.81
QED0.55
SAscore3.21
Similarity0.63
CCC(CC)C(=O)Nc1cc(C(=O)O)ccc1NC(=O)c1cc(C(=O)O)ccc1NC(C)=O
C23H25N3O7
MolWeight455.17
TPSA161.9
logP3.37
QED0.39
SAscore2.29
Similarity0.63
CCC(CC)C(=O)Nc1cc(C(=O)O)ccc1NC(=O)C(C)(CC)N1CCOCC1
C22H33N3O5
MolWeight419.24
TPSA107.97
logP3.5
QED0.57
SAscore3.12
Similarity0.6
CCC(CC)C(=O)Nc1cc(C(=O)O)ccc1NC(=O)C(CN1CCOCC1)NC(C)=O
C22H32N4O6
MolWeight448.23
TPSA137.07
logP1.18
QED0.43
SAscore2.9
Similarity0.6
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)292.34
???
Molecular Refractivity (MR)80.407
???
Volume273
???
Density1.071
???
pKa5.668
???
Check Acidacid
???
nHA3
???
nHD3
???
nRot6
???
nRing1
???
MaxRing6
???
nHet6
???
fChar0
???
nRig9
???
Flexibility0.667
???
Stereo Centers0
???
TPSA95.5
???
logS-2.787
???
logP2.718
???
Medicinal Chemistry
QED0.751
???
SAscore2.016
???
SCscore3.106
???
Fsp30.4
???
NPscore-0.967
???
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 Permeability1.183
???
MDCK Permeability2.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB63.352%
???
VD0.433
???
BBB Penetration-
???
Fu24.325%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.599
???
T1/20.968
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.273
???
IGC500.355
???
LC50FM4.444
???
LC50DM8.414
???
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 Rule6 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???