BackBack |Pangu Molecule Optimizer
O=P(O)(O)O[C@H]1[C@@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]1OP(=O)(O)O
O=P(O)(O)O[C@H]1[C@@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]1OP(=O)(O)O
Optimized 10
CC[Si](C)(C)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1O
C11H27O16P3Si
MolWeight536.03
TPSA270.2
logP-0.77
QED0.09
SAscore4.94
Similarity0.75
O=P(O)(O)O[C@@H]1[C@@H](O[Si](O)(O)c2ccccc2)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H]1O
C12H20O14P2Si
MolWeight478.01
TPSA243.9
logP-2.34
QED0.14
SAscore4.59
Similarity0.58
O=P(O)(O)O[C@@H]1c2ccccc2[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
C11H17O14P3
MolWeight465.98
TPSA240.74
logP-1.14
QED0.19
SAscore4.56
Similarity0.56
O=P(O)(O)O[C@H]1[C@@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H]1Oc1ccc(Cl)cc1
C11H15ClO11P2
MolWeight419.98
TPSA183.21
logP0.04
QED0.33
SAscore4.02
Similarity0.5
O=P(O)(O)O[C@@H]1[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](C2=CC=CC2)[C@H]1O
C10H16O10P2
MolWeight358.02
TPSA173.98
logP-0.67
QED0.34
SAscore4.77
Similarity0.49
O=P(O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](Oc2ccccc2)C[C@H]1O
C12H18O11P2
MolWeight400.03
TPSA183.21
logP-0.45
QED0.34
SAscore4.09
Similarity0.43
O=P(O)(O)O[C@@H]1C(C2CC2)=C[C@@H](OP(=O)(O)O)[C@H](O)[C@@H]1O
C9H16O10P2
MolWeight346.02
TPSA173.98
logP-1.42
QED0.27
SAscore4.68
Similarity0.41
O=P(O)(O)O[C@H]1[CH]C[C@@H](OP(=O)(O)O)[C@@H]1O
C5H11O9P2
MolWeight276.99
TPSA153.75
logP-1.24
QED0.4
SAscore4.74
Similarity0.38
O=P(O)(O)O[C@H]1C=CC=C[C@@H](OP(=O)(O)O)[C@@H]1O
C7H12O9P2
MolWeight302.0
TPSA153.75
logP-1.88
QED0.43
SAscore4.52
Similarity0.35
O=P(O)(O)O[C@H]1[C@@H](O)[C@H](O)[C@H]1Oc1ccccc1
C10H13O7P
MolWeight276.04
TPSA116.45
logP-0.36
QED0.56
SAscore3.5
Similarity0.35
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)420.09
???
Molecular Refractivity (MR)68.772
???
Volume298
???
Density1.41
???
pKa5.826
???
Check Acidacid
???
nHA9
???
nHD9
???
nRot6
???
nRing1
???
MaxRing6
???
nHet18
???
fChar0
???
nRig9
???
Flexibility0.667
???
Stereo Centers6
???
TPSA260.97
???
logS-0.887
???
logP-3.484
???
Medicinal Chemistry
QED0.189
???
SAscore4.328
???
SCscore3.643
???
Fsp31.0
???
NPscore0.911
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.296
???
MDCK Permeability-5.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB55.380%
???
VD0.228
???
BBB Penetration---
???
Fu33.826%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.26
???
T1/20.497
???
Toxicity
hERG Blockers---
???
H-HT--
???
DILI---
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors-0.279
???
IGC501.571
???
LC50FM4.035
???
LC50DM5.776
???
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 Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???