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Cc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)C[N@@H+](C[C@H](O)COc2ccccc2)C2CC2)c1
Cc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)C[N@@H+](C[C@H](O)COc2ccccc2)C2CC2)c1
Optimized 10
C=CC(C[C@H](O)COc1ccccc1)C(=O)N1CCc2sccc2[C@@H]1COC1C=CC=CC1
C27H31NO4S
MolWeight465.2
TPSA59.0
logP4.91
QED0.52
SAscore4.31
Similarity0.5
CC[C@@H](O)CC(=O)N1Cc2sccc2[C@@H]1COc1cccc(C)c1
C19H23NO3S
MolWeight345.14
TPSA49.77
logP3.74
QED0.87
SAscore3.3
Similarity0.48
Cc1cccc(OC[C@H]2CCCN2C(=O)CS[C@@H](O)Cc2ccccc2)c1
C22H27NO3S
MolWeight385.17
TPSA49.77
logP3.83
QED0.7
SAscore3.09
Similarity0.44
O=C(C(CCCO)c1ccccc1)N1CCc2sccc2[C@@H]1COC1=CCC=CC=C1
C26H29NO3S
MolWeight435.19
TPSA49.77
logP5.66
QED0.62
SAscore3.79
Similarity0.43
Cc1cccc(OC[C@H]2CCCN2C(=O)CN(Cc2ccccc2CO)C2CC2)c1
C25H32N2O3
MolWeight408.24
TPSA53.01
logP3.6
QED0.69
SAscore2.82
Similarity0.42
Cc1cccc(OC[C@H]2c3ccsc3C(=O)N2C[C@H](O)CC2CC2C)c1
C21H25NO3S
MolWeight371.16
TPSA49.77
logP3.57
QED0.8
SAscore3.96
Similarity0.39
O=C(C(C[C@H](O)CO)C1CC1)N1CCc2sccc2[C@@H]1COC1=CCC=CC=C1
C23H29NO4S
MolWeight415.18
TPSA70.0
logP3.45
QED0.68
SAscore4.3
Similarity0.38
CCC[C@@H](O)CC(=O)N1CCC[C@@H]1COc1cccc(C)c1
C18H27NO3
MolWeight305.2
TPSA49.77
logP3.08
QED0.84
SAscore2.91
Similarity0.36
C=CCC(C[C@H](O)COc1ccccc1)C(=O)N1CCC[C@@H]1COC1C=CC=CC1
C25H33NO4
MolWeight411.24
TPSA59.0
logP4.4
QED0.56
SAscore4.05
Similarity0.35
Cc1cccc(OC[C@H]2CCCN2C(=O)C/C(O)=C/c2ccsc2)c1
C20H23NO3S
MolWeight357.14
TPSA49.77
logP4.32
QED0.78
SAscore3.14
Similarity0.35
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)507.68
???
Molecular Refractivity (MR)140.814
???
Volume468
???
Density1.085
???
pKa7.702
???
Check Acidacid
???
nHA5
???
nHD2
???
nRot11
???
nRing5
???
MaxRing9
???
nHet7
???
fChar1
???
nRig26
???
Flexibility0.423
???
Stereo Centers3
???
TPSA63.44
???
logS-4.276
???
logP3.049
???
Medicinal Chemistry
QED0.419
???
SAscore4.152
???
SCscore4.427
???
Fsp30.414
???
NPscore-0.965
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.476
???
MDCK Permeability-2.2e-05
???
Pgp-inhibitor+
???
Pgp-substrate+++
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB91.144%
???
VD1.137
???
BBB Penetration---
???
Fu41.285%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+++
???
Excretion
CL1.445
???
T1/20.953
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.306
???
IGC501.801
???
LC50FM6.041
???
LC50DM6.849
???
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 Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor++
???
HIV inhibitor---
???