BackBack |Pangu Molecule Optimizer
CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H](O)/C(O)=C(/O)C(=O)O
CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H](O)/C(O)=C(/O)C(=O)O
Optimized 10
CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H](O)[C@@H](O)/C(O)=C(/O)C(=O)O
C23H42O9
MolWeight462.28
TPSA164.75
logP4.2
QED0.07
SAscore3.68
Similarity0.9
CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H](O)/C(O)=C(/C)O
C22H42O6
MolWeight402.3
TPSA107.22
logP5.03
QED0.14
SAscore3.3
Similarity0.83
CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H]1C=CO1
C21H38O4
MolWeight354.28
TPSA55.76
logP5.52
QED0.28
SAscore3.27
Similarity0.59
CCCCCCCCCCCCCCCC(=O)OC1[C@@H](O)[C@H]1O
C19H36O4
MolWeight328.26
TPSA66.76
logP5.64
QED0.35
SAscore2.96
Similarity0.54
CCCCCCCCCCCCCCCC(=O)OC1C(=O)[C@H](O)[C@H]1O
C20H36O5
MolWeight356.26
TPSA83.83
logP4.8
QED0.35
SAscore3.36
Similarity0.52
CCCCCCCCCCCCCCCC(=O)OC1C[C@H](O)[C@H]1O
C20H38O4
MolWeight342.28
TPSA66.76
logP5.24
QED0.34
SAscore3.14
Similarity0.52
CCCCCCCCCCCCCCC(=O)OC1C[C@H](O)[C@H]1O
C19H36O4
MolWeight328.26
TPSA66.76
logP4.99
QED0.37
SAscore3.13
Similarity0.48
CCCCCCCCCCC1CC(=O)OC1C(O)O
C15H28O4
MolWeight272.2
TPSA66.76
logP3.32
QED0.36
SAscore3.38
Similarity0.31
CCCCCCCCCCCC1C(=O)OC[C@H]1O
C15H28O3
MolWeight256.2
TPSA46.53
logP3.82
QED0.48
SAscore3.1
Similarity0.3
CCCCCCCCCCC1C(=O)[C@@H]1O
C13H24O2
MolWeight212.18
TPSA37.3
logP3.57
QED0.6
SAscore2.9
Similarity0.29
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)432.55
???
Molecular Refractivity (MR)113.204
???
Volume430
???
Density1.006
???
pKa5.983
???
Check Acidacid
???
nHA7
???
nHD5
???
nRot19
???
nRing0
???
MaxRing0
???
nHet8
???
fChar0
???
nRig3
???
Flexibility6.333
???
Stereo Centers2
???
TPSA144.52
???
logS-2.917
???
logP4.145
???
Medicinal Chemistry
QED0.089
???
SAscore3.411
???
SCscore3.256
???
Fsp30.818
???
NPscore0.577
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.47
???
MDCK Permeability3.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate-
???
HIA++
???
F20%---
???
F30%---
???
Distribution
PPB97.244%
???
VD0.499
???
BBB Penetration---
???
Fu14.943%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.632
???
T1/20.992
???
Toxicity
hERG Blockers-
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization+
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors0.81
???
IGC502.438
???
LC50FM5.424
???
LC50DM6.184
???
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 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???