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CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C
CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C
Optimized 10
CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccco1)C(C)C)C(C)C
C23H41N7O4
MolWeight479.32
TPSA176.87
logP0.38
QED0.12
SAscore3.66
Similarity0.4
CNCC(=O)N[C@@H](CCc1nc[nH]n1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(C)cc1)C(C)C)C(C)C
C26H41N7O3
MolWeight499.33
TPSA140.9
logP2.04
QED0.27
SAscore3.84
Similarity0.38
CNCC(=O)N[C@@H](CCc1cnc[nH]1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=CC=C(C)C1)C(C)C
C25H38N6O3
MolWeight470.3
TPSA119.22
logP1.67
QED0.39
SAscore4.02
Similarity0.37
CNCC(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@H](C(=O)Nc1ccc(C(=O)c2ccccc2)cc1)C(C)C
C27H36N6O5
MolWeight524.27
TPSA171.52
logP1.18
QED0.16
SAscore3.07
Similarity0.33
CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(=O)[C@H]1C[C@H]1C(C)(C)C)C(C)C
C21H40N6O3
MolWeight424.32
TPSA151.7
logP0.7
QED0.17
SAscore3.95
Similarity0.33
CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](c1ccc(-c2ccccc2)cc1)C(C)C
C25H36N6O2
MolWeight452.29
TPSA134.63
logP1.74
QED0.19
SAscore3.08
Similarity0.32
CNCC(=O)N[C@@H](CCc1cnc[nH]1)C(=O)N[C@H](c1ccc(C(C)(C)C)cc1)C(C)C
C24H37N5O2
MolWeight427.29
TPSA98.91
logP2.54
QED0.47
SAscore3.3
Similarity0.32
CNCC(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@H](C(=O)NC1=CC=C(C2CC2)C1)C(C)C
C22H36N6O4
MolWeight448.28
TPSA154.45
logP0.06
QED0.22
SAscore3.72
Similarity0.31
CNCC(=O)N[C@@H](C)C(=O)N[C@@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(C)C)C1CC1
C19H32N6O3
MolWeight392.25
TPSA128.01
logP-0.8
QED0.35
SAscore3.68
Similarity0.31
CNCC(=O)N[C@@H](CCc1nc[nH]n1)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1ccco1)C(C)C
C22H33N7O4
MolWeight459.26
TPSA145.25
logP0.85
QED0.38
SAscore3.97
Similarity0.31
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)912.06
???
Molecular Refractivity (MR)237.245
???
Volume848
???
Density1.076
???
pKa6.661
???
Check Acidacid
???
nHA12
???
nHD12
???
nRot25
???
nRing3
???
MaxRing6
???
nHet23
???
fChar0
???
nRig25
???
Flexibility1.0
???
Stereo Centers7
???
TPSA357.55
???
logS-1.905
???
logP-2.51
???
Medicinal Chemistry
QED0.028
???
SAscore4.896
???
SCscore4.51
???
Fsp30.571
???
NPscore0.033
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.546
???
MDCK Permeability-2.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB45.798%
???
VD0.309
???
BBB Penetration---
???
Fu21.517%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate---
???
Excretion
CL2.384
???
T1/20.032
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.506
???
IGC501.822
???
LC50FM5.36
???
LC50DM3.391
???
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 Rule4 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor---
???