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CCCOc1ccc2[nH]cc(C[C@@H](NS(=O)(=O)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc3ccc(C(=N)N)cc3)c2c1
CCCOc1ccc2[nH]cc(C[C@@H](NS(=O)(=O)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc3ccc(C(=N)N)cc3)c2c1
Optimized 10
CCCOc1ccc2[nH]cc(C[C@@H](NS(=O)(=O)CC)C(=O)NCc3ccc(-c4nn[nH]n4)cc3)c2c1
C24H29N7O4S
MolWeight511.2
TPSA154.75
logP1.98
QED0.23
SAscore3.08
Similarity0.61
CCCOc1ccc2[nH]cc(C[C@@H](NC(C)=O)C(=O)NNC(=O)Cc3cccnc3)c2c1
C23H27N5O4
MolWeight437.21
TPSA125.21
logP1.56
QED0.38
SAscore2.85
Similarity0.46
CCCOc1ccc2[nH]cc(C[C@@H](NC(=O)CC)C(=O)NS(=O)(=O)CC3CC3)c2c1
C21H29N3O5S
MolWeight435.18
TPSA117.36
logP2.25
QED0.5
SAscore3.03
Similarity0.45
CCCOC1C=Cc2[nH]cc(C[C@@H](NS(=O)(=O)CC)C(=O)NCc3ccc(C#N)cc3)c21
C23H28N4O4S
MolWeight456.18
TPSA124.08
logP2.62
QED0.48
SAscore3.86
Similarity0.45
CCCOc1ccc2[nH]cc(C[C@@H](NC(=O)CC)C(=O)NCc3ccc(C#N)cc3)c2n1
C24H27N5O3
MolWeight433.21
TPSA119.9
logP2.22
QED0.45
SAscore3.02
Similarity0.45
CCCOc1ccc2[nH]cc(C[C@@H](NC(=O)C(N)=O)[C@@H](CC)CC3CC3)c2c1
C22H31N3O3
MolWeight385.24
TPSA97.21
logP3.07
QED0.55
SAscore3.41
Similarity0.4
CCCOc1ccc(C[C@@H](O)C(C)C)c(NC(=O)[C@@H](CCC(N)=O)NC(=N)N)c1
C20H33N5O4
MolWeight407.25
TPSA163.55
logP1.18
QED0.22
SAscore3.37
Similarity0.4
CCCOc1ccc2[nH]cc(C[C@@H](C#N)NC(=O)C3=CC=C(C(N)=O)C3)c2c1
C21H22N4O3
MolWeight378.17
TPSA121.0
logP2.07
QED0.65
SAscore3.45
Similarity0.38
CCCOc1ccc2[nH]cc(CN(CC(=O)CC)C(=O)N[C@@H](C(N)=O)C3CC3)c2c1
C22H30N4O4
MolWeight414.23
TPSA117.52
logP2.46
QED0.52
SAscore3.21
Similarity0.38
CCCOc1ccc2[nH]cc(C[C@@H](C#N)NC(=O)CC3CC3)c2c1
C19H23N3O2
MolWeight325.18
TPSA77.91
logP3.27
QED0.78
SAscore2.91
Similarity0.34
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)613.74
???
Molecular Refractivity (MR)163.837
???
Volume553
???
Density1.11
???
pKa4.716
???
Check Acidbase
???
nHA7
???
nHD7
???
nRot17
???
nRing3
???
MaxRing9
???
nHet14
???
fChar0
???
nRig22
???
Flexibility0.773
???
Stereo Centers2
???
TPSA222.35
???
logS-3.648
???
logP1.158
???
Medicinal Chemistry
QED0.087
???
SAscore3.482
???
SCscore5.0
???
Fsp30.379
???
NPscore-0.677
???
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-0.591
???
MDCK Permeability-3.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB61.827%
???
VD0.359
???
BBB Penetration---
???
Fu25.067%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor+
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate---
???
Excretion
CL1.772
???
T1/20.153
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.412
???
IGC501.832
???
LC50FM5.41
???
LC50DM4.625
???
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 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor---
???