BackBack |Pangu Molecule Optimizer
C[C@@H](C[C@@H](C)CO)[C@H](O)[C@@H](C)C(=O)C[P@H](=O)O
C[C@@H](C[C@@H](C)CO)[C@H](O)[C@@H](C)C(=O)C[P@H](=O)O
Optimized 10
C[C@@H](C[C@@H](C)CO)[C@@H](O)[C@H](C)C(=O)CP(=O)(O)O
C11H23O6P
MolWeight282.12
TPSA115.06
logP0.5
QED0.48
SAscore4.16
Similarity0.66
C[C@@H](C[C@@H](C)CO)[C@H](O)[C@@H](C)C(=O)CP(=O)=O
C11H21O5P
MolWeight264.11
TPSA91.67
logP0.69
QED0.65
SAscore4.54
Similarity0.65
C[C@@H](C[C@@H](C)CO)[C@@H](O)[C@@H](C)C(=O)C[P@](=O)(O)C1=CC=C1
C15H25O5P
MolWeight316.14
TPSA94.83
logP0.94
QED0.57
SAscore4.71
Similarity0.56
C[C@@H](CO)C[C@@H](C)[C@H](O)[C@@H](C)C(=O)CS(=O)(=O)C1=CC=C1
C15H24O5S
MolWeight316.13
TPSA91.67
logP0.76
QED0.66
SAscore4.31
Similarity0.54
C[C@@H](C[C@@H](C)CO)[C@H](O)[C@@H](C)C(=O)C[P@@](=O)(O)c1cccs1
C15H25O5PS
MolWeight348.12
TPSA94.83
logP1.02
QED0.59
SAscore4.57
Similarity0.53
C[C@@H](C[C@@H](C)CO)[C@@H](O)[C@@H](C)C(=O)CS(=O)(=O)c1cccs1
C15H24O5S2
MolWeight348.11
TPSA91.67
logP1.78
QED0.71
SAscore3.97
Similarity0.51
CC(CC(=O)[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CO)=C1C=CC=C1
C18H28O3
MolWeight292.2
TPSA57.53
logP2.88
QED0.72
SAscore4.4
Similarity0.5
C[C@@H](C[C@@H](C)CO)[C@@H](O)[C@@H](C)C(=O)CS(=O)(=O)c1ccccc1
C17H26O5S
MolWeight342.15
TPSA91.67
logP1.65
QED0.71
SAscore3.62
Similarity0.49
C[C@@H](CO)C[C@@H](C)[C@@H](O)[C@@H](C)C(=O)c1ccccc1
C16H24O3
MolWeight264.17
TPSA57.53
logP2.69
QED0.74
SAscore3.36
Similarity0.47
C[C@@H](C[C@@H](C)CO)[C@@H](C)[C@H](O)C(=O)c1ccc(-c2nccs2)cc1
C19H25NO3S
MolWeight347.16
TPSA70.42
logP3.22
QED0.72
SAscore3.72
Similarity0.31
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)266.27
???
Molecular Refractivity (MR)66.296
???
Volume253
???
Density1.052
???
pKa7.443
???
Check Acidacid
???
nHA4
???
nHD3
???
nRot8
???
nRing0
???
MaxRing0
???
nHet6
???
fChar0
???
nRig2
???
Flexibility4.0
???
Stereo Centers5
???
TPSA94.83
???
logS-0.695
???
logP0.674
???
Medicinal Chemistry
QED0.561
???
SAscore4.847
???
SCscore2.974
???
Fsp30.909
???
NPscore1.209
???
Lipinski RuleAccepted
???
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 Permeability0.638
???
MDCK Permeability-2.7e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB43.871%
???
VD1.243
???
BBB Penetration-
???
Fu76.051%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.199
???
T1/20.996
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity++
???
Eye Corrosion+
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors-0.367
???
IGC500.907
???
LC50FM4.1
???
LC50DM9.056
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???