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N=C1N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO
N=C1N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO
Optimized 10
N=C1N[C@H](O)[C@H]2[C@@H](O1)[C@]1(O)O[C@H](CO)[C@@H](O)[C@]21C(=O)c1cccs1
C14H16N2O7S
MolWeight356.36
TPSA152.33
logP-1.77
QED0.35
SAscore5.4
Similarity0.3
N=C1N[C@@H](O)[C@H]2[C@@H](N1)C(O)=C([C@H](O)C1(O)CC1)[C@H](O)[C@]2(O)C1CC1
C15H23N3O6
MolWeight341.36
TPSA169.29
logP-2.37
QED0.27
SAscore5.63
Similarity0.3
CC1(C)C(=N)N[C@H](O)[C@H]2[C@@H](O)[C@]3(O[C@@H]3C(=O)N3CC(O)(CO)C3)[C@H]21
C15H23N3O6
MolWeight341.36
TPSA149.64
logP-2.78
QED0.3
SAscore5.89
Similarity0.28
CC1(C)COC=C[C@@H]1[C@@H]1O[C@H]2NC(=N)N[C@](O)(CO)C2O[CH][C@H]1O
C15H24N3O6
MolWeight342.37
TPSA136.29
logP-1.39
QED0.36
SAscore6.05
Similarity0.28
C#CCN1C(=O)O[C@H]2C[C@@]3(O)[C@@H](N[C@](O)(CO)[C@H](O)[C@H]3O)[C@H](O)[C@H]21
C14H20N2O8
MolWeight344.32
TPSA162.95
logP-4.32
QED0.24
SAscore5.62
Similarity0.27
C[C@@H]1C(=N)NC(O)C[C@H]2[C@H](O)[C@@H](O[C@]2(O)[C@H]2CC(CO)=NO2)C1O
C14H23N3O7
MolWeight345.35
TPSA167.85
logP-2.53
QED0.29
SAscore6.9
Similarity0.27
N=C1N[C@H]([C@H]2C(O)=N[C@H](O)[C@@H]2O)[C@H]2O[C](O)[C@@H](O)[C@H]2[C@]1(CO)c1ccco1
C16H20N3O8
MolWeight382.35
TPSA191.99
logP-2.04
QED0.29
SAscore5.85
Similarity0.25
CC1NC2OC3(O)O[C@@H]([C@@H]2C(O)N(C)C(=N)NC3=O)C(C)(O)C1C
C14H24N4O6
MolWeight344.37
TPSA147.37
logP-2.32
QED0.29
SAscore7.28
Similarity0.24
C[C@]1(O)C[C@@H](CN2[C@H]3[C@H](CO)[C@H](O)[C@@]3(O)OC[C@H]2O)C[C@@H]1O
C14H25NO7
MolWeight319.35
TPSA133.85
logP-2.8
QED0.33
SAscore5.47
Similarity0.24
N=C1N[C@@H]([C@H](O)C[C@H]2O[C@]3(O)C[C@H]2O3)[C@H]2CC[C@@](O)([C@H](O)[CH]O)[C@@H]12
C15H23N2O7
MolWeight343.36
TPSA155.49
logP-1.83
QED0.31
SAscore6.87
Similarity0.24
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)319.27
???
Molecular Refractivity (MR)64.971
???
Volume249
???
Density1.282
???
pKa7.265
???
Check Acidbase
???
nHA9
???
nHD9
???
nRot1
???
nRing5
???
MaxRing0
???
nHet11
???
fChar0
???
nRig18
???
Flexibility0.056
???
Stereo Centers9
???
TPSA187.75
???
logS0.257
???
logP-5.31
???
Medicinal Chemistry
QED0.226
???
SAscore7.297
???
SCscore3.541
???
Fsp30.909
???
NPscore2.987
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.26
???
MDCK Permeability-6.0e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB6.112%
???
VD0.374
???
BBB Penetration---
???
Fu47.572%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.356
???
T1/20.307
???
Toxicity
hERG Blockers--
???
H-HT-
???
DILI++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.701
???
IGC50-0.374
???
LC50FM4.651
???
LC50DM7.016
???
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 Rule0 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---
???