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CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)O)C(C)C)C(=O)O
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)O)C(C)C)C(=O)O
Optimized 10
CCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)[C@@H](O)CC1=CNC(=O)C1
C28H50N4O5
MolWeight522.38
TPSA136.63
logP3.59
QED0.16
SAscore3.87
Similarity0.11
CC(C)CCCCCCCNC(=O)[C@@H](C)NC(=O)[C@H](CO)Cc1c[nH]c2ccccc12
C25H39N3O3
MolWeight429.3
TPSA94.22
logP4.0
QED0.34
SAscore3.09
Similarity0.11
CC(C)CCCCCCCCNC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)c1c[nH]c(O)c1
C23H38N4O6
MolWeight466.28
TPSA160.62
logP2.27
QED0.2
SAscore3.33
Similarity0.1
CC[C@@H](C)CCCCCCCNC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)Cc1c[nH]cn1
C22H39N5O4
MolWeight437.3
TPSA136.21
logP1.29
QED0.25
SAscore3.56
Similarity0.1
CC(C)CCCCCCCNC(=O)[C@@H](C)NC(=O)[C@@H](CO)NC(=O)C1=C(F)C=CC1
C22H36FN3O4
MolWeight425.27
TPSA107.53
logP2.53
QED0.32
SAscore3.46
Similarity0.09
CCc1ccccc1CCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)[C@H]1CC12CC2
C26H38N2O4
MolWeight442.28
TPSA95.5
logP3.3
QED0.39
SAscore3.98
Similarity0.08
CC(C)CCCCCCCNC(=O)[C@@H](CO)NC(=O)[C@@H](C)c1cc[nH]c(=N)c1
C21H36N4O3
MolWeight392.28
TPSA118.07
logP1.99
QED0.33
SAscore3.49
Similarity0.08
CC(C)CCCCCCNC(=O)[C@@H](C)NC(=O)[C@@H](CO)C(=O)N1CC1
C18H33N3O4
MolWeight355.25
TPSA98.51
logP0.54
QED0.27
SAscore3.09
Similarity0.07
Cc1ccccc1CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)CC1(N)CC1
C21H33N3O3
MolWeight375.25
TPSA104.45
logP2.11
QED0.44
SAscore3.23
Similarity0.07
CC(C)CCCCCCCNC(=O)[C@@H](CO)NC(=O)[C@H]1NCC1C
C18H35N3O3
MolWeight341.27
TPSA90.46
logP1.73
QED0.4
SAscore3.41
Similarity0.07
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)???
???
Molecular Refractivity (MR)???
???
Volume???
???
Density???
???
pKa???
???
Check Acid???
???
nHA???
???
nHD???
???
nRot???
???
nRing???
???
MaxRing???
???
nHet???
???
fChar???
???
nRig???
???
Flexibility???
???
Stereo Centers???
???
TPSA???
???
logS???
???
logP???
???
Medicinal Chemistry
QED???
???
SAscore???
???
SCscore???
???
Fsp3???
???
NPscore???
???
Lipinski Rule???
???
Pfizer Rule???
???
GSK Rule???
???
Golden Triangle???
???
PAINS???
???
ALARM NMR Rule???
???
BMS Rule???
???
Chelator Rule???
???
Absorption
Caco-2 Permeability???
???
MDCK Permeability???
???
Pgp-inhibitor???
???
Pgp-substrate???
???
HIA???
???
F20%???
???
F30%???
???
Distribution
PPB???
???
VD???
???
BBB Penetration???
???
Fu???
???
Metabolism
CYP1A2 inhibitor???
???
CYP1A2 substrate???
???
CYP2C9 inhibitor???
???
CYP2C9 substrate???
???
CYP3A4 inhibitor???
???
CYP3A4 substrate???
???
Excretion
CL???
???
T1/2???
???
Toxicity
hERG Blockers???
???
H-HT???
???
DILI???
???
AMES Toxicity???
???
FDAMDD???
???
Skin Sensitization???
???
Carcinogencity???
???
Eye Corrosion???
???
Eye Irritation???
???
Environmental Toxicity
Bioconcentration Factors???
???
IGC50???
???
LC50FM???
???
LC50DM???
???
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 Rule???
???
Genotoxic Carcinogenicity Rule???
???
NonGenotoxic Carcinogenicity Rule???
???
Skin Sensitization Rule???
???
Aquatic Toxicity Rule???
???
NonBiodegradable Rule???
???
SureChEMBL Rule???
???
FAF-Drugs4 Rule???
???
Bioactivity
β-secretase 1 inhibitor???
???
HIV inhibitor???
???