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CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@](=O)(O)OCC[N+](C)(C)C
CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@](=O)(O)OCC[N+](C)(C)C
Optimized 10
CCCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@](=O)(O)OCC[N+](C)(C)C
C25H55NO6P+
MolWeight496.38
TPSA85.22
logP5.38
QED0.09
SAscore3.44
Similarity0.97
CCCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@](=O)(O)C1CN=NC1
C23H47N2O5P
MolWeight462.32
TPSA100.71
logP6.01
QED0.15
SAscore3.88
Similarity0.63
CCCCCCCCCCCCCCCCCOC[C@@H](O)CO[P]1(=O)(O)OCCO1
C22H46O7P
MolWeight453.3
TPSA94.45
logP5.28
QED0.17
SAscore3.72
Similarity0.57
CCCCCCCCCCCCCCCCOC[C@@H](O)COC1CN(C)C1
C23H47NO3
MolWeight385.36
TPSA41.93
logP5.57
QED0.29
SAscore2.82
Similarity0.56
CCCCCCCCCCCCCCCCCOC[C@@H](O)CO[P]1(=O)(O)OCCNC1=O
C23H47NO7P
MolWeight480.31
TPSA114.32
logP5.05
QED0.14
SAscore3.84
Similarity0.55
CCCCCCCCCCCCCCCCCOC[C@@H](O)C1OP(=O)(O)O1
C20H41O6P
MolWeight408.26
TPSA85.22
logP5.59
QED0.21
SAscore3.27
Similarity0.54
CCCCCCCCCCCCCCCCCOC[C@@H](O)CN1C(=O)CNC1=O
C23H44N2O4
MolWeight412.33
TPSA78.87
logP5.27
QED0.22
SAscore2.89
Similarity0.53
CCCCCCCCCCCCCCCCCOC[C@@H](O)C1O[P@](=O)(O)OCCN1C
C23H48NO6P
MolWeight465.32
TPSA88.46
logP5.23
QED0.19
SAscore3.97
Similarity0.5
CCCCCCCCCCCCCCCCOC[C@@H](O)CN1CCOCC1
C23H47NO3
MolWeight385.36
TPSA41.93
logP5.94
QED0.31
SAscore2.63
Similarity0.5
CCCCCCCCCCCCCCCCCOC[C@@H](O)c1ccc(N)cc1
C25H45NO2
MolWeight391.35
TPSA55.48
logP7.97
QED0.19
SAscore2.61
Similarity0.49
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)510.72
???
Molecular Refractivity (MR)141.0
???
Volume533
???
Density0.958
???
pKa5.103
???
Check Acidacid
???
nHA5
???
nHD2
???
nRot26
???
nRing0
???
MaxRing0
???
nHet8
???
fChar1
???
nRig1
???
Flexibility26.0
???
Stereo Centers2
???
TPSA85.22
???
logS-3.158
???
logP6.465
???
Medicinal Chemistry
QED0.079
???
SAscore3.45
???
SCscore4.118
???
Fsp31.0
???
NPscore0.716
???
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 Permeability0.007
???
MDCK Permeability-3.3e-06
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA--
???
F20%---
???
F30%---
???
Distribution
PPB84.407%
???
VD0.233
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.275
???
T1/20.999
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors0.522
???
IGC502.473
???
LC50FM5.572
???
LC50DM5.962
???
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 Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???