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CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCSCC(=O)NC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCSCC(=O)NC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
Optimized 10
CC(C)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H]1CCSCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(N)=O
C25H38ClN5O4S
MolWeight539.23
TPSA156.41
logP2.05
QED0.22
SAscore3.98
Similarity0.28
CC(C)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H]1CCNC(=O)[C@H](CS)Cc1ccccc1
C24H38N4O3S
MolWeight462.27
TPSA113.32
logP2.15
QED0.24
SAscore3.95
Similarity0.25
CC(C)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12
C21H30N4O2
MolWeight370.24
TPSA100.01
logP2.02
QED0.56
SAscore3.66
Similarity0.25
Cc1ccc2ccccc2c1CSCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1C(C)C
C26H37N3O2S
MolWeight455.26
TPSA84.22
logP4.42
QED0.47
SAscore3.8
Similarity0.24
CC(C)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H]1CCSCC(=O)N(C)c1ccccc1
C23H36N4O3S
MolWeight448.25
TPSA104.53
logP2.21
QED0.45
SAscore3.82
Similarity0.24
CC(C)[CH]NC(=O)[C@@H](CCCCN)NC(=O)CSCc1ccc(-c2ccccc2)cc1
C25H34N3O2S
MolWeight440.24
TPSA84.22
logP3.96
QED0.41
SAscore3.02
Similarity0.23
CC(C)[CH]NC(=O)[C@@H](CCCCN)NC(=O)C[C@H](N)Cc1c[nH]c2ccccc12
C22H34N5O2
MolWeight400.27
TPSA126.03
logP1.3
QED0.35
SAscore3.55
Similarity0.23
CC(C)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)N1CCC(=O)N[C@H](CS)C(=O)c1ccc(F)cc1
C23H34FN5O4S
MolWeight495.23
TPSA133.63
logP1.75
QED0.17
SAscore3.91
Similarity0.22
CC(C)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)N1CC(=O)N[C@H](CS)c1ccccc1
C21H33N5O3S
MolWeight435.23
TPSA116.56
logP1.46
QED0.28
SAscore3.86
Similarity0.22
CC(C)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H]1CCNC(=O)CSc1ccc(N)cc1
C22H35N5O3S
MolWeight449.25
TPSA139.34
logP1.07
QED0.2
SAscore3.76
Similarity0.22
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)1356.68
???
Molecular Refractivity (MR)365.49
???
Volume1353.1
???
Density1.0
???
Check Acidbase
???
nHA18
???
nHD17
???
nRot38
???
nRing5
???
MaxRing18
???
nHet30
???
fChar0
???
nRig51
???
Flexibility0.75
???
Stereo Centers10
???
TPSA465.4
???
logS-1.962
???
logP0.964
???
Medicinal Chemistry
QED0.02
???
SAscore6.83
???
SCscore4.927
???
Fsp30.52
???
NPscore0.46
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule5 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.567
???
MDCK Permeability-0.0
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB62.266%
???
VD0.826
???
BBB Penetration---
???
Fu8.541%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+++
???
Excretion
CL4.788
???
T1/20.0
???
Toxicity
hERG Blockers+++
???
H-HT+++
???
DILI---
???
AMES Toxicity+++
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity+++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.633
???
IGC502.892
???
LC50FM4.803
???
LC50DM5.87
???
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 Rule3 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule6 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor-
???