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C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N1)C(N)=O
C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N1)C(N)=O
Optimized 10
C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCCN)NC1=O)OC(N)=O
C23H35N5O7S2
MolWeight557.2
TPSA206.1
logP1.07
QED0.09
SAscore5.07
Similarity0.41
C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)c2ccccc2F)C(=O)N(Cc2ccc(Cl)cc2)C1=O)C(N)=O
C25H26ClFN4O6S2
MolWeight596.1
TPSA158.9
logP2.29
QED0.2
SAscore4.33
Similarity0.35
C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC=C(C(=O)NCc2ccccc2)CN1)C(N)=O
C18H24N4O4S2
MolWeight424.12
TPSA133.55
logP0.09
QED0.39
SAscore3.83
Similarity0.29
C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)Cc2ccccc2)C(=O)N[C@@H](N)C1)C1CC1
C22H32N4O4S2
MolWeight480.19
TPSA133.55
logP1.44
QED0.36
SAscore4.75
Similarity0.29
CCCN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)CSSC[C@H]1C(=O)N[C@H](C)[C@@H](C)O
C22H31N3O3S2
MolWeight449.18
TPSA85.43
logP3.57
QED0.57
SAscore4.11
Similarity0.28
C[C@@H](O)[C@H](NC(=O)[C@@H]1CS[C@H](CCCCN)c2ccccc21)C(N)=O
C18H27N3O3S
MolWeight365.18
TPSA118.44
logP0.87
QED0.51
SAscore3.89
Similarity0.27
C[C@@H](O)[C@@H](N)NC(=O)[CH]C1NC(=O)[C@@H](NC(=O)Cc2ccccc2)CSS1
C17H23N4O4S2
MolWeight411.12
TPSA133.55
logP-0.03
QED0.3
SAscore4.35
Similarity0.26
C[C@@H](O)[C@H](NC(=O)C1=CNc2ccc(Cc3ccccc3)cc2N1)C(N)=O
C20H22N4O3
MolWeight366.17
TPSA116.48
logP1.24
QED0.53
SAscore3.4
Similarity0.26
C[C@@H](O)[CH]NC(=O)[C@@H]1CSSc2ccccc2[C@@H](CCCCN)C(=O)N1
C18H26N3O3S2
MolWeight396.14
TPSA104.45
logP1.16
QED0.41
SAscore4.77
Similarity0.25
C[C@H]1OCC[C@H]1NC(=O)[C@@H]1CSSC[C@H](NC(=O)Cc2ccccc2)C(=O)N1CCN
C21H30N4O4S2
MolWeight466.17
TPSA113.76
logP1.36
QED0.5
SAscore4.12
Similarity0.24
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)946.38
???
Molecular Refractivity (MR)252.22
???
Volume925.37
???
Density1.02
???
Check Acidbase
???
nHA13
???
nHD12
???
nRot18
???
nRing5
???
MaxRing17
???
nHet21
???
fChar0
???
nRig46
???
Flexibility0.39
???
Stereo Centers8
???
TPSA325.98
???
logS-2.182
???
logP1.187
???
Medicinal Chemistry
QED0.05
???
SAscore5.62
???
SCscore4.706
???
Fsp30.4
???
NPscore0.58
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.377
???
MDCK Permeability-0.0
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB62.224%
???
VD0.837
???
BBB Penetration---
???
Fu15.311%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor++
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+++
???
Excretion
CL3.905
???
T1/20.002
???
Toxicity
hERG Blockers+++
???
H-HT+++
???
DILI---
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization---
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.149
???
IGC503.064
???
LC50FM4.041
???
LC50DM6.411
???
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 Rule4 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule4 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor---
???