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CCCCCCCC(=O)O[C@H](COC(=O)CCCC)CO[P@@](=O)([O-])OC[C@@H](O)CO
CCCCCCCC(=O)O[C@H](COC(=O)CCCC)CO[P@@](=O)([O-])OC[C@@H](O)CO
Optimized 10
CCCCCCCC(=O)O[C@H](COC(=O)CCCC)CO[P@@](=O)(O)OC[C@@H](O)CO
C19H37O10P
MolWeight456.21
TPSA148.82
logP2.59
QED0.15
SAscore3.53
Similarity0.86
CCCCCCCC(=O)O[C@H](COC(=O)CCCC)CO[P]1(=O)([O-])CCO1
C18H33O8P-
MolWeight408.19
TPSA111.19
logP2.3
QED0.23
SAscore3.79
Similarity0.59
CCCCCCCC(=O)O[C@H](COC(=O)CCCC)C1C[C@H](O)O1
C18H32O6
MolWeight344.22
TPSA82.06
logP3.87
QED0.41
SAscore3.45
Similarity0.51
CCCCCCC(=O)O[C@H](COC(=O)CCCC)COc1ccc(F)cc1
C21H31FO5
MolWeight382.22
TPSA61.83
logP5.36
QED0.34
SAscore2.55
Similarity0.5
CCCCCCC[C@H](CO[P@@](=O)([O-])OC[C@@H](O)CC)OC(=O)COc1ccccc1
C21H34O8P-
MolWeight445.2
TPSA114.35
logP3.25
QED0.22
SAscore3.71
Similarity0.48
CCCCCCCC(=O)O[C@H](COC(=O)CCCC)c1ccccc1
C21H32O4
MolWeight348.23
TPSA52.6
logP5.98
QED0.36
SAscore2.53
Similarity0.47
CCCCCCCC(=O)O[C@H](CO)COC(=O)CN1CCOCC1
C17H31NO6
MolWeight345.22
TPSA85.3
logP1.46
QED0.42
SAscore2.72
Similarity0.43
CCCCCCCC(=O)O[C@H](CO)COC(=O)C1CCOC1
C16H28O6
MolWeight316.19
TPSA82.06
logP2.59
QED0.46
SAscore3.13
Similarity0.41
CCCCCCCC(=O)OC[C@@H](O)C1OC1=O
C12H20O5
MolWeight244.13
TPSA76.13
logP1.51
QED0.37
SAscore3.09
Similarity0.36
CCCCCCCC(=O)O[C@H]1CC=CC=CCOCC[B-](O)OC1
C18H31BO5-
MolWeight338.23
TPSA64.99
logP2.69
QED0.44
SAscore4.67
Similarity0.21
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)455.46
???
Molecular Refractivity (MR)106.343
???
Volume424
???
Density1.074
???
pKa4.355
???
Check Acidacid
???
nHA10
???
nHD2
???
nRot19
???
nRing0
???
MaxRing0
???
nHet11
???
fChar-1
???
nRig3
???
Flexibility6.333
???
Stereo Centers3
???
TPSA151.65
???
logS-3.037
???
logP1.847
???
Medicinal Chemistry
QED0.168
???
SAscore3.866
???
SCscore3.624
???
Fsp30.895
???
NPscore0.845
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.263
???
MDCK Permeability-3.6e-05
???
Pgp-inhibitor--
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB81.051%
???
VD0.905
???
BBB Penetration---
???
Fu32.357%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate--
???
CYP3A4 inhibitor-
???
CYP3A4 substrate---
???
Excretion
CL0.736
???
T1/20.997
???
Toxicity
hERG Blockers+
???
H-HT-
???
DILI---
???
AMES Toxicity+++
???
FDAMDD--
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.485
???
IGC502.419
???
LC50FM4.821
???
LC50DM6.397
???
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 Rule1 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 Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???