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CCCN1C[C@H](CSCC(=O)NCCCC[C@@H](NC(=O)CSC[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(CCC)C2)C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
CCCN1C[C@H](CSCC(=O)NCCCC[C@@H](NC(=O)CSC[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(CCC)C2)C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
Optimized 10
CCCN1C[C@H](CSCC(=O)N[C@@H](CCCCN)C(N)=O)CC2=Cc3ccccc3NC21
C24H37N5O2S
MolWeight459.27
TPSA113.48
logP2.62
QED0.36
SAscore4.11
Similarity0.21
CCC[C@H](Cc1ccc(O)cc1)NC(=O)CSC[C@H]1CN(CCC)C(=O)c2ccccc2C(=O)N1
C27H35N3O4S
MolWeight497.23
TPSA98.74
logP3.82
QED0.44
SAscore3.49
Similarity0.2
CCCNC[C@H](CSCC(=O)N[C@@H](CCCCN)C(=O)NC)C[C@@H]1c2cccc3[nH]cc1c23
C25H39N5O2S
MolWeight473.28
TPSA112.04
logP2.97
QED0.24
SAscore4.0
Similarity0.2
CCCN1C[C@H](CSCC(=O)N[C@@H](CCCCN)C(N)=O)CC=Cc2c(O)cccc21
C23H36N4O3S
MolWeight448.25
TPSA121.68
logP2.28
QED0.36
SAscore3.75
Similarity0.18
CCCN1C[C@H](CSCC(=O)N[C@H](CN)Cc2ccc(O)cc2)NC(=O)[C@H]2CCCC[C@@H]2C1=O
C25H38N4O4S
MolWeight490.26
TPSA124.76
logP2.13
QED0.4
SAscore4.02
Similarity0.18
CCCN1C[C@H](CCCCNC(=O)CSc2ccc(CC)cc2)NC(=O)c2ccccc21
C26H35N3O2S
MolWeight453.24
TPSA61.44
logP4.86
QED0.38
SAscore2.98
Similarity0.18
CCCN1C[C@H](CSCC(=O)NCCCc2c#cc(O)ccc[nH]c2)NC(=O)[C@H]1c1ccccc1
C27H34N4O3S
MolWeight494.24
TPSA97.46
logP2.74
QED0.36
SAscore4.87
Similarity0.18
CCCN1C[C@H](CCCCN)NC(=O)[C@H]1CSCC(=O)N[C@H]1Cc2ccc(C)cc21
C23H36N4O2S
MolWeight432.26
TPSA87.46
logP2.53
QED0.47
SAscore3.94
Similarity0.17
CCCN1C[C@H](CCCCN)NC(=O)[C@H]1CSCc1c[nH]c2ccc(C(C)=O)cc12
C23H34N4O2S
MolWeight430.24
TPSA91.22
logP2.92
QED0.38
SAscore3.7
Similarity0.17
CCCN1C[C@H](CCCCN)C[C@H]1NC(=O)c1c[nH]c2ccccc12
C20H30N4O
MolWeight342.24
TPSA74.15
logP2.56
QED0.65
SAscore3.4
Similarity0.17
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)1694.24
???
Molecular Refractivity (MR)466.763
???
VolumeNone
???
DensityNone
???
pKa6.992
???
Check Acidbase
???
nHA19
???
nHD16
???
nRot33
???
nRing12
???
MaxRing20
???
nHet32
???
fChar0
???
nRig84
???
Flexibility0.393
???
Stereo Centers15
???
TPSA425.32
???
logS-3.466
???
logP5.933
???
Medicinal Chemistry
QED0.017
???
SAscore6.5
???
SCscore4.878
???
Fsp30.535
???
NPscore0.323
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule4 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.151
???
MDCK Permeability-1.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB89.601%
???
VD1.637
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+++
???
Excretion
CL5.121
???
T1/20.009
???
Toxicity
hERG Blockers+++
???
H-HT+++
???
DILI---
???
AMES Toxicity+++
???
FDAMDD+
???
Skin Sensitization---
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.142
???
IGC502.173
???
LC50FM5.197
???
LC50DM1.875
???
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 Rule4 alert(s)
???
NonGenotoxic Carcinogenicity Rule2 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule5 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor---
???