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O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]4C(CO)=C[C@H](O)[C@H]34)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=C[C@H](O)[C@H]12
O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]4C(CO)=C[C@H](O)[C@H]34)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=C[C@H](O)[C@H]12
Optimized 10
CC[C@H]1CC(C(=O)OC[C@@H]2O[C@@H](CC(=O)N3C[C@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3CO)[C@@H]([C@@H]3C[C@H]3C)[C@@H]2O)=C[C@H]1C(=O)O
C31H47NO15
MolWeight673.71
TPSA253.21
logP-2.87
QED0.1
SAscore5.74
Similarity0.37
CC(=O)O[C@@H]1[C@@H](OC(=O)c2ccc(C3=C[C@@H]4[C@H](CCCC4(C)C)C(C(=O)O)=C3)cc2)OC(C[C@@H]2OC(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
C34H44O14
MolWeight676.71
TPSA229.74
logP0.3
QED0.18
SAscore5.28
Similarity0.33
O=C(N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C[C@@H](c2ccccc2)NC(=O)[C@@H]1O)C1=CO[C@H]2C[C@H](O)c3ccccc3[C@@H]12
C31H36N2O11
MolWeight612.63
TPSA207.27
logP-1.22
QED0.19
SAscore5.25
Similarity0.28
C[C@@H]1C=CN=C(C(=O)OC[C@@H](O)C=C2O[C@@H]3C[C@H](c4ccccc4)O[C@H](CO)[C@H]3[C@H]2CO)CC1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H]1O
C31H39NO13
MolWeight633.65
TPSA214.03
logP-0.17
QED0.18
SAscore5.67
Similarity0.26
CN(C(=O)[C@@H]1O[C@H](CO)C[C@H]1CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OCOCON)C1C(=O)C[C@H]1c1ccc(CO)cc1
C27H40N2O13
MolWeight600.62
TPSA219.93
logP-2.51
QED0.07
SAscore5.36
Similarity0.25
O=C(O)[C@@H]1O[C@H](Oc2occc(=O)c2C(O)=C[C@H]2[CH]CO[C@@H]2c2ccc(O[C@@H]3[CH][C@H](O)[C@@H](O)[C@H](CO)O3)cc2O)[CH][C@H](O)[C@H]1O
C29H31O16
MolWeight635.55
TPSA255.27
logP-1.03
QED0.15
SAscore6.03
Similarity0.25
C=C(O)C(O)=NC(C(=O)OC1OC(COC(=O)c2ccccc2CO)C(C(=O)O)C(C(=O)O)C1CO)=C1CC(O)C1O
C26H29NO15
MolWeight595.51
TPSA270.17
logP-0.98
QED0.05
SAscore5.17
Similarity0.24
O=C(N[C@H]1C[C@H](O)[C@H]2[CH]C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H]2C1)OCC[C@@H]1CCN(C(=O)C2(C(=O)O)C[C@H]2O)C1
C26H37N2O12
MolWeight569.58
TPSA215.55
logP-1.9
QED0.15
SAscore5.38
Similarity0.24
C=Cc1ccc2c(c1)=C(C)[C@@H](O)[C@H](C(=O)N1C[C@H](O)[C@H](O[C@@H]3C=C(C(=O)O)[C@H]4O[C@@H](C(C)C)[C@H](O)[C@H](O)[C@@H]43)C1)[C@H](O)C=2
C31H39NO10
MolWeight585.65
TPSA177.22
logP-1.62
QED0.23
SAscore5.73
Similarity0.23
O=C(O[C@@H]1C2=COC=C(C=C(O)O)C2C1CO)c1ccc(C2O[C@@H](OC3=c4c(C(O)C(=O)O)cc(=O)oc4=C3)[C@@H](O)[C@H](O)[C@H]2O)cc1
C31H28O16
MolWeight656.55
TPSA263.11
logP-1.62
QED0.11
SAscore5.72
Similarity0.23
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)762.67
???
Molecular Refractivity (MR)163.437
???
Volume624
???
Density1.222
???
pKa4.735
???
Check Acidacid
???
nHA20
???
nHD12
???
nRot11
???
nRing6
???
MaxRing9
???
nHet21
???
fChar0
???
nRig34
???
Flexibility0.324
???
Stereo Centers18
???
TPSA341.51
???
logS0.242
???
logP-6.213
???
Medicinal Chemistry
QED0.069
???
SAscore6.098
???
SCscore1.476
???
Fsp30.688
???
NPscore1.619
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.45
???
MDCK Permeability-3.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate-
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB27.667%
???
VD0.345
???
BBB Penetration---
???
Fu9.537%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor-
???
CYP3A4 substrate---
???
Excretion
CL1.96
???
T1/20.022
???
Toxicity
hERG Blockers--
???
H-HT--
???
DILI---
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization---
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.535
???
IGC501.016
???
LC50FM4.888
???
LC50DM3.253
???
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 Rule2 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule3 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???