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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
OCc1cc(Cl)nc(Cl)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](O)[C@H]1O
C18H25Cl2NO12
MolWeight517.08
TPSA211.65
logP-1.35
QED0.17
SAscore4.65
Similarity0.54
OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](NO)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O
C11H21NO10
MolWeight327.12
TPSA181.33
logP-2.48
QED0.23
SAscore4.5
Similarity0.53
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]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](CO)O[C@@H]1Oc1c(F)cccc1Cl
C17H22ClFO9
MolWeight424.09
TPSA138.07
logP-0.07
QED0.37
SAscore4.33
Similarity0.4
CN(C)C1=NO[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H]1O
C12H22N2O8
MolWeight322.14
TPSA144.44
logP-2.33
QED0.35
SAscore4.67
Similarity0.39
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3[C@H](O)NC(O)=N[C@@H]3CO)O[C@@H]2CO)c2ccc(F)cc21
C19H25FN2O10
MolWeight460.15
TPSA182.69
logP-0.93
QED0.24
SAscore5.26
Similarity0.39
OC[C@H]1O[C@H](c2sc(F)cc2F)C[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O
C15H20F2O8S
MolWeight398.08
TPSA128.84
logP-0.58
QED0.43
SAscore4.77
Similarity0.36
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
OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](NO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc21
C16H23NO9
MolWeight373.14
TPSA161.1
logP-1.17
QED0.29
SAscore4.72
Similarity0.34
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)516.45
???
Molecular Refractivity (MR)106.518
???
Volume426
???
Density1.212
???
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---
???