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O=C(/C=C/c1ccc(O)c(O)c1)OCC1=CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12
O=C(/C=C/c1ccc(O)c(O)c1)OCC1=CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12
Optimized 10
O=C(C=C1C[C@@H]2C(C(=O)O)=CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)/C=C/c1ccc(F)c(F)c1
C25H26F2O9
MolWeight508.47
TPSA153.75
logP0.71
QED0.34
SAscore4.87
Similarity0.52
O=C(O)c1ccc(OC2=CCCC[C@H]2CC2=CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[CH]2)cc1
C25H31O9
MolWeight475.51
TPSA145.91
logP1.56
QED0.38
SAscore4.69
Similarity0.38
C=C1CC(C(=O)OCC2=CC[C@@H](C)[C@@H]3CCC(C)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@H]23)=CC=C1O
C28H38O9
MolWeight518.6
TPSA145.91
logP2.33
QED0.26
SAscore5.33
Similarity0.37
C=Cc1c(O)ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1C/C=C/c1cc(C(=O)O)nc(C(C)C)n1
C25H30N2O9
MolWeight502.52
TPSA182.69
logP1.08
QED0.29
SAscore4.52
Similarity0.36
O=C(O)C(/C=C/c1ccc(-c2ccccc2)c(CO)c1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
C23H26O8
MolWeight430.45
TPSA147.68
logP0.4
QED0.37
SAscore4.05
Similarity0.35
O=C(CCc1ccccc1)OCCCC=CCC1CC(OC2OC(CO)C(O)C(O)C2O)C=C1O
C26H36O9
MolWeight492.57
TPSA145.91
logP1.54
QED0.17
SAscore4.44
Similarity0.35
Cc1cc(O)ccc1C(=O)OCC1=CC[C@@H]2C(O)=CO[C@@H](OC[C@@H](O)C(=O)NC3CC3)[C@H]12
C23H27NO8
MolWeight445.47
TPSA134.55
logP1.83
QED0.35
SAscore4.36
Similarity0.35
O=C(OCC1=CC=C(O)C2C1=CCC[C@@H]2CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1cccc(C2CC2)c1O
C27H32O9
MolWeight500.54
TPSA145.91
logP2.22
QED0.34
SAscore4.71
Similarity0.34
C=CCc1ccc(C(=O)OCC2CCCN(C(=O)OC3OC(CO)C(O)C3O)c3ncccc32)cc1O
C26H30N2O9
MolWeight514.53
TPSA158.88
logP1.63
QED0.32
SAscore4.23
Similarity0.33
O=C(OCC1=CC[C@@H](O[C@@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)C1(Cl)Cl)OC[C@@H](O)c1ccc(O)cc1
C20H24Cl2O11
MolWeight511.31
TPSA175.37
logP0.23
QED0.17
SAscore4.71
Similarity0.33
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)536.49
???
Molecular Refractivity (MR)124.889
???
Volume451
???
Density1.19
???
pKa5.288
???
Check Acidacid
???
nHA12
???
nHD7
???
nRot8
???
nRing4
???
MaxRing9
???
nHet13
???
fChar0
???
nRig25
???
Flexibility0.32
???
Stereo Centers8
???
TPSA212.67
???
logS-1.282
???
logP-0.642
???
Medicinal Chemistry
QED0.095
???
SAscore4.761
???
SCscore1.181
???
Fsp30.44
???
NPscore2.278
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS1 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule1 alert(s)
???
Absorption
Caco-2 Permeability-0.646
???
MDCK Permeability-4.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate-
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB61.706%
???
VD0.314
???
BBB Penetration---
???
Fu30.642%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor--
???
CYP3A4 substrate--
???
Excretion
CL0.904
???
T1/20.796
???
Toxicity
hERG Blockers++
???
H-HT--
???
DILI---
???
AMES Toxicity+++
???
FDAMDD--
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.191
???
IGC501.764
???
LC50FM5.055
???
LC50DM5.981
???
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 Rule1 alert(s)
???
Skin Sensitization Rule10 alert(s)
???
Aquatic Toxicity Rule3 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???