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CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
Optimized 10
CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](Cc2ccccc2)NC1=O
C24H36N4O4
MolWeight444.27
TPSA116.4
logP2.03
QED0.49
SAscore3.86
Similarity0.4
CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)N[C@H]1Cc1ccccc1
C25H38N4O5
MolWeight474.28
TPSA136.63
logP1.63
QED0.37
SAscore4.21
Similarity0.39
CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)N(Cc2ccccc2)C1=O
C25H36N4O6
MolWeight488.26
TPSA144.91
logP1.79
QED0.41
SAscore3.88
Similarity0.38
CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCCN(C(=O)O)[C@H](Cc2ccccc2)C1=O
C25H36N4O6
MolWeight488.26
TPSA144.91
logP1.88
QED0.44
SAscore4.05
Similarity0.37
CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCCN(Cc2ccccc2)C(=O)NC1=O
C24H35N5O5
MolWeight473.26
TPSA136.71
logP1.68
QED0.45
SAscore3.72
Similarity0.36
CCCC[C@H](NC(C)=O)C(=O)NC1CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)C1
C23H34N4O4
MolWeight430.26
TPSA116.4
logP1.73
QED0.5
SAscore3.76
Similarity0.35
CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)c2c[nH]cc21
C22H33N5O6
MolWeight463.24
TPSA169.49
logP0.54
QED0.35
SAscore4.4
Similarity0.35
CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCCCNC(=O)c2c(Cc3ccccc3)cccc21
C27H35N3O3
MolWeight449.27
TPSA87.3
logP4.47
QED0.57
SAscore3.62
Similarity0.35
CCCC[C@H](NC(C)=O)C(=O)NC1CCC(=O)N[C@@H](Cc2ccccc2)Cc2ccccc21
C27H35N3O3
MolWeight449.27
TPSA87.3
logP3.6
QED0.58
SAscore3.72
Similarity0.35
CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](Cc2ccccc2)N1
C23H36N4O3
MolWeight416.28
TPSA99.33
logP2.01
QED0.52
SAscore4.02
Similarity0.34
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)1025.18
???
Molecular Refractivity (MR)271.419
???
Volume942
???
Density1.088
???
pKa5.269
???
Check Acidacid
???
nHA11
???
nHD14
???
nRot17
???
nRing5
???
MaxRing23
???
nHet24
???
fChar0
???
nRig54
???
Flexibility0.315
???
Stereo Centers7
???
TPSA376.47
???
logS-1.847
???
logP-0.439
???
Medicinal Chemistry
QED0.036
???
SAscore5.903
???
SCscore5.0
???
Fsp30.46
???
NPscore0.372
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.552
???
MDCK Permeability-1.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB46.957%
???
VD0.912
???
BBB Penetration---
???
Fu19.695%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate-
???
Excretion
CL2.934
???
T1/20.001
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI---
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization---
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.87
???
IGC501.939
???
LC50FM4.971
???
LC50DM2.976
???
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 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 Rule5 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor---
???