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CCCCCCCCCC(=O)NC1C(=O)N2C(C(=O)O)=C(SCC(=S)N3CCCC3)CSC12
CCCCCCCCCC(=O)NC1C(=O)N2C(C(=O)O)=C(SCC(=S)N3CCCC3)CSC12
Optimized 10
CCCCCC(=S)CSC1=C(C(=O)O)N2C(=O)C(NC(=O)CC(CC)CC)C2SC1
C21H32N2O4S3
MolWeight472.7
TPSA86.71
logP4.19
QED0.24
SAscore3.91
Similarity0.58
CCCCCCCCC(=O)NC1C(=O)N2C(C(=O)O)=C(N[C@H](CC)CSC#N)CS[C@H]12
C21H32N4O4S2
MolWeight468.65
TPSA122.53
logP3.02
QED0.2
SAscore4.1
Similarity0.54
CCCCCCCCCC(=O)NC1C(=O)N2C(C(=O)O)=C([C@H](CC)c3ccccc3)CS[C@H]12
C26H36N2O4S
MolWeight472.65
TPSA86.71
logP5.06
QED0.31
SAscore3.54
Similarity0.52
CCCCCCCCCC(=O)N1CCCCN1CC(=O)NC1=C(SC)C=C(C(O)=S)C=NC1
C24H38N4O3S2
MolWeight494.73
TPSA85.24
logP4.55
QED0.29
SAscore3.67
Similarity0.43
CCCCCCCCC(=O)NC1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ncc[nH]3)C=CC12
C22H28N4O5S
MolWeight460.56
TPSA132.46
logP2.64
QED0.32
SAscore4.11
Similarity0.42
CCCCCCCCC(=O)N1CCC(C(=O)OCc2c(C(=O)O)cnn2CC(=S)NC2CC2)C1
C24H36N4O5S
MolWeight492.64
TPSA113.76
logP3.3
QED0.23
SAscore3.34
Similarity0.38
CCCCCCCC(=O)NC1CCN(C(=O)c2ccc(C(=O)O)cc2CC(=O)N2CC2)C1
C24H33N3O5
MolWeight443.54
TPSA106.79
logP2.46
QED0.4
SAscore2.75
Similarity0.38
CCCCCCCC(=O)NC1CCC2=C(C1)CN(C(=S)C[C@@H](NC1CC1)C(=O)O)CC2
C24H39N3O3S
MolWeight449.66
TPSA81.67
logP3.94
QED0.24
SAscore3.82
Similarity0.37
CCCCCCC(=O)NC(C=C(Br)C(C)NC(=S)N1CCCCC1)C(=O)O
C19H32BrN3O3S
MolWeight462.45
TPSA81.67
logP3.55
QED0.34
SAscore3.65
Similarity0.37
CCCCCCCCC(=O)N1CCC(C)(C(=O)NCC2=C(C(=O)O)N(C3CC3)CC=N2)C1
C24H38N4O4
MolWeight446.59
TPSA102.31
logP2.94
QED0.45
SAscore3.58
Similarity0.37
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)513.75
???
Molecular Refractivity (MR)138.157
???
Volume463
???
Density1.11
???
pKa5.679
???
Check Acidacid
???
nHA6
???
nHD2
???
nRot13
???
nRing3
???
MaxRing8
???
nHet10
???
fChar0
???
nRig18
???
Flexibility0.722
???
Stereo Centers2
???
TPSA89.95
???
logS-3.187
???
logP3.98
???
Medicinal Chemistry
QED0.217
???
SAscore3.663
???
SCscore4.334
???
Fsp30.739
???
NPscore-0.309
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.051
???
MDCK Permeability-2.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate+
???
HIA+
???
F20%---
???
F30%---
???
Distribution
PPB84.582%
???
VD0.154
???
BBB Penetration---
???
Fu43.403%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor+
???
CYP2C9 substrate-
???
CYP3A4 inhibitor++
???
CYP3A4 substrate-
???
Excretion
CL1.15
???
T1/20.963
???
Toxicity
hERG Blockers++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.352
???
IGC502.365
???
LC50FM5.491
???
LC50DM6.693
???
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 Rule1 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule7 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???