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CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCC(N)=O)NC1=O
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCC(N)=O)NC1=O
Optimized 10
CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]1C(=O)NCCCC(N)=O
C21H30N4O4
MolWeight402.23
TPSA130.39
logP0.49
QED0.35
SAscore3.69
Similarity0.33
CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]1C(=O)NCCC[C@@H](N)C1CCC1
C25H38N4O3
MolWeight442.29
TPSA113.32
logP2.17
QED0.33
SAscore4.0
Similarity0.32
CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]1C(=O)N1CCC[C@@H](N)CSC1
C23H34N4O3S
MolWeight446.24
TPSA104.53
logP2.37
QED0.6
SAscore4.2
Similarity0.31
CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]1C(=O)N1CCC[C@@H](N)C[S@]1=O
C22H32N4O4S
MolWeight448.21
TPSA121.6
logP1.67
QED0.57
SAscore4.64
Similarity0.3
CC[C@H](C)N1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]1C(=O)NCCCC(N)=O
C20H28N4O4
MolWeight388.21
TPSA121.6
logP0.38
QED0.41
SAscore3.48
Similarity0.29
CC[C@H](C)N1C(=O)CN(C(=O)CCCC(N)=O)CCCC(=O)N[C@@H](Cc2ccccc2)C1=O
C24H34N4O5
MolWeight458.25
TPSA129.88
logP1.52
QED0.56
SAscore3.73
Similarity0.29
CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)CCCn1cc(Cl)cn1
C25H34ClN5O3
MolWeight487.24
TPSA96.33
logP3.12
QED0.51
SAscore3.3
Similarity0.27
CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CSSCC(=O)N1C(N)=O
C19H26N4O4S2
MolWeight438.14
TPSA121.6
logP1.69
QED0.55
SAscore3.7
Similarity0.27
CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN(C(=O)CCCCN)C1
C24H38N4O3
MolWeight430.29
TPSA104.53
logP2.51
QED0.47
SAscore3.06
Similarity0.27
CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]1CCCC1(N)CC1
C22H33N3O2
MolWeight371.26
TPSA84.22
logP2.7
QED0.66
SAscore3.9
Similarity0.27
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)1048.3
???
Molecular Refractivity (MR)270.245
???
Volume958
???
Density1.094
???
pKa6.426
???
Check Acidbase
???
nHA15
???
nHD12
???
nRot21
???
nRing3
???
MaxRing20
???
nHet26
???
fChar0
???
nRig42
???
Flexibility0.5
???
Stereo Centers9
???
TPSA391.33
???
logS-1.909
???
logP-3.192
???
Medicinal Chemistry
QED0.043
???
SAscore6.046
???
SCscore4.844
???
Fsp30.63
???
NPscore0.301
???
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-0.485
???
MDCK Permeability-1.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB16.964%
???
VD0.58
???
BBB Penetration---
???
Fu30.606%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate--
???
Excretion
CL3.625
???
T1/20.001
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization---
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.585
???
IGC501.83
???
LC50FM5.147
???
LC50DM2.871
???
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 Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor-
???