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CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
Optimized 10
CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)CCO
C22H48NO5P
MolWeight437.33
TPSA78.82
logP4.18
QED0.15
SAscore3.48
Similarity0.81
CCCCCCCCCCCCCCCOP(=O)([O-])OCCN1C(=O)OCC1OC
C21H41NO7P-
MolWeight450.26
TPSA97.36
logP4.5
QED0.19
SAscore3.87
Similarity0.62
CCCCCCCCCCCCCCCCOP(=O)([O-])OCCS(=O)(=O)N1CCOCC1
C22H45NO7PS-
MolWeight498.27
TPSA105.2
logP4.51
QED0.17
SAscore3.34
Similarity0.61
CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[n+]1cccc(S(=O)(=O)OC)c1
C24H44NO7PS
MolWeight521.26
TPSA105.84
logP4.49
QED0.09
SAscore3.69
Similarity0.6
CCc1ccccc1COCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
C24H44NO5P
MolWeight457.3
TPSA67.82
logP4.65
QED0.16
SAscore3.41
Similarity0.57
CCCCCCCCCCCCCOP(=O)([O-])OC1COC1
C16H32O5P-
MolWeight335.2
TPSA67.82
logP3.33
QED0.33
SAscore3.29
Similarity0.54
CCCCCCCCCCCCCCCCOP(=O)(O)OCC1NC(=O)NC1=O
C20H39N2O6P
MolWeight434.25
TPSA113.96
logP4.44
QED0.15
SAscore3.35
Similarity0.54
CCCCCCCCCCCCCCOP(=O)(O)OCCN1CCN(C)CC1
C21H45N2O4P
MolWeight420.31
TPSA62.24
logP4.31
QED0.25
SAscore2.81
Similarity0.5
CCCCCCCCCCCCCCCCOP(=O)([O-])OC1CCOC(c2nn[nH]n2)C1=O
C22H40N4O6P-
MolWeight487.27
TPSA139.35
logP4.4
QED0.22
SAscore4.25
Similarity0.5
CCCCCCCCCCCCCCCO[PH]1(=O)([O-])NCCO1
C17H37NO4P-
MolWeight350.25
TPSA70.62
logP3.4
QED0.35
SAscore3.54
Similarity0.48
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)407.58
???
Molecular Refractivity (MR)112.722
???
Volume429
???
Density0.95
???
pKa5.103
???
Check Acidacid
???
nHA4
???
nHD0
???
nRot20
???
nRing0
???
MaxRing0
???
nHet6
???
fChar0
???
nRig1
???
Flexibility20.0
???
Stereo Centers1
???
TPSA58.59
???
logS-3.692
???
logP5.676
???
Medicinal Chemistry
QED0.148
???
SAscore3.322
???
SCscore3.731
???
Fsp31.0
???
NPscore0.442
???
Lipinski RuleRejected
???
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-0.344
???
MDCK Permeability3.6e-05
???
Pgp-inhibitor++
???
Pgp-substrate+++
???
HIA--
???
F20%---
???
F30%---
???
Distribution
PPB91.746%
???
VD1.289
???
BBB Penetration---
???
Fu18.579%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.869
???
T1/20.995
???
Toxicity
hERG Blockers++
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization++
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors1.621
???
IGC502.403
???
LC50FM5.73
???
LC50DM6.854
???
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 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---
???