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CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
Optimized 10
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC)OC1CCCCC1
C28H55O7P
MolWeight534.37
TPSA91.29
logP8.43
QED0.08
SAscore3.42
Similarity0.44
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COP(=O)(O)O
C21H43O7P
MolWeight438.27
TPSA113.29
logP5.44
QED0.13
SAscore2.85
Similarity0.43
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[PH]1(=O)(O)NCCO1
C23H48NO7P
MolWeight481.32
TPSA114.32
logP4.91
QED0.12
SAscore3.9
Similarity0.37
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1OCCN(C(C)=O)C1=O
C25H45NO5
MolWeight439.33
TPSA72.91
logP6.59
QED0.21
SAscore3.0
Similarity0.35
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)C1NCCOP(=O)(O)O1
C23H46NO7P
MolWeight479.3
TPSA114.32
logP4.61
QED0.13
SAscore3.96
Similarity0.35
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1OC(=O)C[C@H]1O
C23H42O5
MolWeight398.3
TPSA72.83
logP5.93
QED0.24
SAscore3.1
Similarity0.35
CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)C1N=NN(C)N1
C21H42N4O3
MolWeight398.33
TPSA86.52
logP5.7
QED0.25
SAscore3.66
Similarity0.35
CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)c1nn[nH]n1
C20H38N4O3
MolWeight382.29
TPSA100.99
logP5.07
QED0.28
SAscore2.98
Similarity0.34
CCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CS(=O)(=O)N1
C20H39NO4S
MolWeight389.26
TPSA72.47
logP5.52
QED0.29
SAscore2.97
Similarity0.34
CCCCCCCCCCCCCCCOC(=O)C1C[C@@H]1O
C19H36O3
MolWeight312.27
TPSA46.53
logP5.82
QED0.34
SAscore2.83
Similarity0.29
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)791.17
???
Molecular Refractivity (MR)224.56
???
VolumeNone
???
DensityNone
???
pKa4.879
???
Check Acidacid
???
nHA7
???
nHD1
???
nRot42
???
nRing0
???
MaxRing0
???
nHet10
???
fChar1
???
nRig3
???
Flexibility14.0
???
Stereo Centers2
???
TPSA108.36
???
logS-2.719
???
logP12.804
???
Medicinal Chemistry
QED0.028
???
SAscore3.768
???
SCscore4.553
???
Fsp30.955
???
NPscore0.606
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.523
???
MDCK Permeability-9.8e-06
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB92.508%
???
VD0.287
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.849
???
T1/20.998
???
Toxicity
hERG Blockers+++
???
H-HT--
???
DILI---
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.402
???
IGC502.463
???
LC50FM5.581
???
LC50DM4.227
???
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 Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+
???
HIV inhibitor---
???