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CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCCC(=O)O)C(=O)O[C@H]4CC[C@H](C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C
CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCCC(=O)O)C(=O)O[C@H]4CC[C@H](C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C
Optimized 10
CNCC(=O)[C@@H]1NC(=O)c2csc(n2)-c2cc3c(nc2[C@@H]1C)N(CCCCC(=O)O)C(=O)NC3
C22H26N6O5S
MolWeight486.17
TPSA153.62
logP1.34
QED0.41
SAscore5.3
Similarity0.22
CNC(=O)C[C@@H]1NC(=O)C2=CSC(c3ccc4c(n3)N(C(=O)O)CCCC4)=NC2=C1COC
C22H25N5O5S
MolWeight471.16
TPSA133.22
logP2.08
QED0.6
SAscore4.09
Similarity0.19
CNC(=O)C[C@@H]1NC(=O)C=CSC(c2nc3c4cc2c4cc(=O)n3CCCCC(=O)O)=NC1C
C23H25N5O5S
MolWeight483.16
TPSA142.75
logP1.6
QED0.41
SAscore5.73
Similarity0.18
CNC(=O)C[C@@H]1NC(=O)C2=CSC(C(=O)NC3CCC(C(=O)O)CC3)=NC21
C17H22N4O5S
MolWeight394.13
TPSA136.96
logP-0.55
QED0.51
SAscore4.16
Similarity0.17
CNCc1nc2nc(C(=O)N[C@@H](CCCCC(=O)O)c3cccs3)scc-2c(=O)n1
C19H21N5O4S2
MolWeight447.1
TPSA134.17
logP1.09
QED0.4
SAscore3.39
Similarity0.17
CNC(=O)C[C@H]1N=C2N=C(c3ccc(N(CCO)CCO)c(C)cc3=O)SC=C2C(=O)N1
C21H25N5O5S
MolWeight459.16
TPSA143.69
logP0.39
QED0.41
SAscore4.25
Similarity0.16
CNC(=O)C[CH]NC(=O)c1csc(-c2ccc(N(CCO)CCO)c(C)cc2=O)n1
C20H25N4O5S
MolWeight433.15
TPSA131.86
logP0.55
QED0.42
SAscore3.27
Similarity0.16
CNCC(=O)[CH]NC(=O)c1csc(-c2ccc3c(n2)N(CCCCO)CCC3=O)n1
C20H24N5O4S
MolWeight430.15
TPSA124.52
logP0.79
QED0.48
SAscore3.3
Similarity0.16
CNC(=O)C[CH]NC(=O)c1csc(-c2ccc(OC3CCCCC3)cc2C)n1
C21H26N3O3S
MolWeight400.17
TPSA80.32
logP4.09
QED0.74
SAscore2.89
Similarity0.16
CNC(=O)C[C@@H]1NC(=O)C=C2SC(c3ccc4c(n3)N(C3CC3)CCCC4)=NC=C21
C22H25N5O2S
MolWeight423.17
TPSA86.69
logP2.19
QED0.78
SAscore4.05
Similarity0.15
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)1366.64
???
Molecular Refractivity (MR)345.597
???
Volume1135
???
Density1.204
???
pKa7.549
???
Check Acidacid
???
nHA24
???
nHD8
???
nRot16
???
nRing10
???
MaxRing38
???
nHet32
???
fChar0
???
nRig74
???
Flexibility0.216
???
Stereo Centers4
???
TPSA369.33
???
logS-4.367
???
logP9.153
???
Medicinal Chemistry
QED0.042
???
SAscore5.889
???
SCscore4.984
???
Fsp30.383
???
NPscore0.032
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.017
???
MDCK Permeability-1.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%--
???
F30%--
???
Distribution
PPB89.959%
???
VD0.355
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+++
???
Excretion
CL3.806
???
T1/20.0
???
Toxicity
hERG Blockers+++
???
H-HT+++
???
DILI---
???
AMES Toxicity+++
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.797
???
IGC502.008
???
LC50FM5.383
???
LC50DM2.185
???
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 Rule1 alert(s)
???
Genotoxic Carcinogenicity Rule5 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule3 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+
???
HIV inhibitor---
???