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C=CCOC(=O)N[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)C(=O)NCCCCOc1cccc(O)c1C(=O)OC
C=CCOC(=O)N[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)C(=O)NCCCCOc1cccc(O)c1C(=O)OC
Optimized 10
C=CCOC(=O)N[C@@H](Cc1ccc(N(CC2CC2)C(=O)C(=O)O)cc1)C(=O)NCCOC
C22H29N3O7
MolWeight447.2
TPSA134.27
logP0.77
QED0.25
SAscore3.05
Similarity0.45
C=CCOC(=O)N[C@@H](Cc1ccc(N(C(=O)O)c2ccco2)cc1)C(=O)NCCCC=CC
C24H29N3O6
MolWeight455.21
TPSA121.11
logP3.45
QED0.32
SAscore3.34
Similarity0.45
C=CCOC(=O)N[C@@H](Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1O)C(=O)NCCCOC
C25H27N3O7
MolWeight481.18
TPSA134.27
logP2.29
QED0.25
SAscore2.98
Similarity0.42
C=CCOC(=O)N[C@@H](Cc1ccc(N2C(=O)c3ccccc32)cc1)C(=O)NCCC
C23H25N3O4
MolWeight407.18
TPSA87.74
logP2.81
QED0.62
SAscore2.7
Similarity0.42
C=CCOC(=O)N[C@@H](Cc1ccc(NC(=O)c2ccccc2OC)cc1)C(=O)OC1CC1
C24H26N2O6
MolWeight438.18
TPSA102.96
logP3.41
QED0.43
SAscore2.68
Similarity0.4
C=CCOC(=O)N(CCCCNC(=O)c1ccc(C(=O)C(=O)O)cc1OC)c1cccc(O)c1
C24H26N2O8
MolWeight470.17
TPSA142.47
logP1.8
QED0.19
SAscore2.64
Similarity0.38
C=CCOC(=O)N[C@@H](CC=C1C=CC(NC(=O)c2ccccc2C(=O)O)=C1)C(=O)OCCCC
C25H28N2O7
MolWeight468.19
TPSA131.03
logP3.54
QED0.24
SAscore3.4
Similarity0.37
C=CCOC(=O)N[C@@H](Cc1ccc(N(C(=O)C(=O)O)C(C)C)cc1O)c1ccccc1C
C24H28N2O6
MolWeight440.19
TPSA116.17
logP3.43
QED0.43
SAscore3.25
Similarity0.36
C=CCOC(=O)N[C@@H](Cc1ccccc1N(C(=O)C(=O)O)C1CC1)C(=O)OC
C19H22N2O7
MolWeight390.14
TPSA122.24
logP0.93
QED0.39
SAscore3.13
Similarity0.36
C=CCOC(=O)N[C@@H](CCCCNC(=O)c1cc2ccc1c(O)c2OC)C(=O)O
C20H24N2O7
MolWeight404.16
TPSA134.19
logP2.12
QED0.28
SAscore3.71
Similarity0.35
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)677.66
???
Molecular Refractivity (MR)173.983
???
Volume591
???
Density1.147
???
pKa5.767
???
Check Acidacid
???
nHA10
???
nHD5
???
nRot16
???
nRing3
???
MaxRing6
???
nHet15
???
fChar0
???
nRig25
???
Flexibility0.64
???
Stereo Centers1
???
TPSA218.1
???
logS-2.773
???
logP3.425
???
Medicinal Chemistry
QED0.064
???
SAscore3.47
???
SCscore4.344
???
Fsp30.235
???
NPscore-0.406
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.145
???
MDCK Permeability-2.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA--
???
F20%++
???
F30%++
???
Distribution
PPB79.934%
???
VD0.156
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate--
???
Excretion
CL1.632
???
T1/20.86
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI++
???
AMES Toxicity--
???
FDAMDD+
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.455
???
IGC502.133
???
LC50FM5.595
???
LC50DM4.154
???
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 Rule2 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule5 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???