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OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)N=C(NO)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)N=C(NO)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Optimized 10
C[C@@H]1[C@@H](CO)O[C@H](O[C@@H]2[C@@H](CO)O[C@H](OC3=C(CO)N=C(CO)C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
C19H29NO13
MolWeight479.16
TPSA228.19
logP-2.1
QED0.16
SAscore5.11
Similarity0.48
COc1cc(F)cc(F)c1O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
C18H24F2O11
MolWeight454.13
TPSA167.53
logP-1.04
QED0.26
SAscore4.28
Similarity0.44
OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)N=C(O)[C@@H]2OO)C(O)[C@@H]1O
C10H17NO9
MolWeight295.09
TPSA161.43
logP-2.38
QED0.23
SAscore4.88
Similarity0.42
OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](NO)[C@H](O)[C@H]2c2ccccc2O)[C@H](O)[C@@H]1O
C17H25NO10
MolWeight403.15
TPSA181.33
logP-1.17
QED0.23
SAscore4.61
Similarity0.41
CO[C@@H]1[C@@H](c2c(F)cccc2CO)O[C@H](CO)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O
C18H25FO9
MolWeight404.15
TPSA138.07
logP-0.42
QED0.37
SAscore4.31
Similarity0.38
O=C1C(NO)=NC(CO)=C1O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)c3ccccc3[C@H]2O)[C@H](O)[C@H]1O
C21H26N2O12
MolWeight498.15
TPSA219.99
logP-0.99
QED0.18
SAscore5.14
Similarity0.37
CCC1=C[C@@H](O)[C@@H](O[C@@H]2[C@@H](CO)O[C@H](NO)[C@H](O)[C@H]2O)O[C@@H]1CO
C14H25NO9
MolWeight351.15
TPSA161.1
logP-1.51
QED0.2
SAscore5.04
Similarity0.37
OCc1cc(F)ccc1C1=NO[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O
C17H22FNO9
MolWeight403.13
TPSA161.43
logP-1.58
QED0.3
SAscore4.48
Similarity0.37
OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)N=C(NO)[C@H](O)[C@H]2O)c2ccccc21
C15H20N2O7
MolWeight340.13
TPSA144.0
logP-1.04
QED0.37
SAscore4.97
Similarity0.35
OCc1cc(F)cc(Cl)c1O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[CH][C@H](O)[C@H]2O)[C@@H]1O
C18H23ClFO10
MolWeight453.1
TPSA158.3
logP-0.35
QED0.29
SAscore4.68
Similarity0.34
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)516.45
???
Molecular Refractivity (MR)106.518
???
Volume424
???
Density1.218
???
pKa5.106
???
Check Acidbase
???
nHA17
???
nHD12
???
nRot7
???
nRing3
???
MaxRing6
???
nHet17
???
fChar0
???
nRig18
???
Flexibility0.389
???
Stereo Centers14
???
TPSA283.84
???
logS-1.373
???
logP-7.531
???
Medicinal Chemistry
QED0.14
???
SAscore5.312
???
SCscore3.376
???
Fsp30.944
???
NPscore1.455
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.494
???
MDCK Permeability-6.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB23.241%
???
VD0.324
???
BBB Penetration--
???
Fu11.885%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.616
???
T1/20.047
???
Toxicity
hERG Blockers---
???
H-HT---
???
DILI-
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.322
???
IGC500.832
???
LC50FM3.766
???
LC50DM5.17
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???