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CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(N)=O
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(N)=O
Optimized 10
CC(C)CCC(C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(C)C)c1ccccc1
C26H43N3O3
MolWeight445.33
TPSA87.3
logP4.03
QED0.43
SAscore3.33
Similarity0.21
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](c1cc[nH]c1)N1CCCC1)C(C)C
C25H43N5O3S
MolWeight493.31
TPSA106.33
logP3.14
QED0.32
SAscore3.84
Similarity0.2
CSC1CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(N)=O)c2cccc(F)c2)C1
C25H37FN4O4S
MolWeight508.25
TPSA130.39
logP2.42
QED0.32
SAscore3.8
Similarity0.19
CC[C@@H](CC1CC1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(N)=O
C18H32N4O4S
MolWeight400.21
TPSA130.39
logP0.34
QED0.35
SAscore3.4
Similarity0.18
CC[C@H](CCSC)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(N)=O)n1cccn1
C19H32N6O4S
MolWeight440.22
TPSA148.21
logP-0.48
QED0.32
SAscore3.68
Similarity0.18
CCC[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC)C(=O)NC
C18H33N5O5
MolWeight399.25
TPSA159.49
logP-0.85
QED0.27
SAscore3.36
Similarity0.17
CSCC[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)N(Cc1cccc(F)c1)CC1CC1)C(C)C
C24H37FN4O3S
MolWeight480.26
TPSA90.54
logP3.24
QED0.4
SAscore3.33
Similarity0.17
CSC1CC(NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)C2CC=CCC2)C1
C23H38N4O4S
MolWeight466.26
TPSA116.4
logP1.78
QED0.34
SAscore3.71
Similarity0.17
CSC1CC(NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)C2CCCC2C)C1
C21H35N5O5S
MolWeight469.24
TPSA159.49
logP-0.38
QED0.27
SAscore3.84
Similarity0.16
CSCC[C@@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC1CCC1)C(C)C
C20H37N3O3S
MolWeight399.26
TPSA87.3
logP2.26
QED0.47
SAscore3.43
Similarity0.16
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)1619.88
???
Molecular Refractivity (MR)414.151
???
VolumeNone
???
DensityNone
???
pKa7.275
???
Check Acidbase
???
nHA21
???
nHD23
???
nRot51
???
nRing4
???
MaxRing9
???
nHet43
???
fChar0
???
nRig39
???
Flexibility1.308
???
Stereo Centers12
???
TPSA686.13
???
logS-3.056
???
logP-6.804
???
Medicinal Chemistry
QED0.014
???
SAscore7.143
???
SCscore4.731
???
Fsp30.577
???
NPscore-0.113
???
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-0.414
???
MDCK Permeability-1.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB57.431%
???
VD0.689
???
BBB Penetration---
???
Fu5.409%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate--
???
Excretion
CL4.461
???
T1/20.0
???
Toxicity
hERG Blockers+++
???
H-HT+++
???
DILI---
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization---
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.354
???
IGC501.949
???
LC50FM4.517
???
LC50DM1.765
???
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---
???