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O=C(CCCP(=O)([O-])[O-])NO
O=C(CCCP(=O)([O-])[O-])NO
Optimized 10
O=C(CCCP(=O)([O-])[O-])Nc1cccs1
C8H10NO4PS-2
MolWeight247.01
TPSA92.29
logP0.24
QED0.76
SAscore3.33
Similarity0.5
O=C(CCCP(=O)([O-])[O-])Nc1ccc(S)cc1
C10H12NO4PS-2
MolWeight273.02
TPSA92.29
logP0.44
QED0.61
SAscore3.07
Similarity0.45
O=C(CCCP(=O)([O-])[O-])C[C@@H]1CCCO1
C9H15O5P-2
MolWeight234.07
TPSA89.49
logP-0.6
QED0.59
SAscore3.91
Similarity0.41
O=C(CCCP(=O)([O-])[O-])NOOC(S)Cc1cc[nH]n1
C9H14N3O6PS-2
MolWeight323.04
TPSA139.43
logP-1.04
QED0.17
SAscore5.07
Similarity0.38
CCC(OONC(=O)CCCP(=O)([O-])[O-])C1CC=CS1
C11H18NO6PS-2
MolWeight323.06
TPSA110.75
logP0.11
QED0.37
SAscore5.17
Similarity0.38
O=C(CCCP(=O)([O-])[O-])NOOC1CCC2PCCC12
C11H19NO6P2-2
MolWeight323.07
TPSA110.75
logP-0.31
QED0.4
SAscore5.86
Similarity0.38
O=C(CCCP(=O)([O-])[O-])CCC1C=C(Br)C=N1
C10H13BrNO4P-2
MolWeight320.98
TPSA92.62
logP-0.27
QED0.65
SAscore4.81
Similarity0.37
O=C(CCCP(=O)([O-])[O-])NOOC([O-])CCc1ccc[nH]1
C11H16N2O7P-3
MolWeight319.07
TPSA149.6
logP-1.32
QED0.23
SAscore4.77
Similarity0.37
O=C(CCCP(=O)([O-])[O-])NOOC(CCCP(=O)([O-])[O-])C1=CC=C1
C12H17NO9P2-4
MolWeight381.04
TPSA173.94
logP-1.54
QED0.23
SAscore5.14
Similarity0.33
O=C(CC(F)(F)S)N1CC(CCCP(=O)([O-])[O-])C1
C9H14F2NO4PS-2
MolWeight301.04
TPSA83.5
logP0.04
QED0.55
SAscore3.95
Similarity0.32
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)181.02
???
Molecular Refractivity (MR)31.64
???
Volume147.24
???
Density1.23
???
Check Acidbase
???
nHA5
???
nHD2
???
nRot5
???
nRing0
???
MaxRing0
???
nHet7
???
fChar-2
???
nRig2
???
Flexibility2.5
???
Stereo Centers0
???
TPSA112.52
???
logS0.281
???
logP-1.674
???
Medicinal Chemistry
QED0.3
???
SAscore3.76
???
SCscore2.319
???
Fsp30.75
???
NPscore-0.05
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule2 alert(s)
???
Absorption
Caco-2 Permeability-0.723
???
MDCK Permeability-0.0
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA--
???
F20%-
???
F30%---
???
Distribution
PPB11.798%
???
VD1.073
???
BBB Penetration---
???
Fu100.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL3.386
???
T1/20.149
???
Toxicity
hERG Blockers---
???
H-HT---
???
DILI-
???
AMES Toxicity-
???
FDAMDD---
???
Skin Sensitization+++
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.167
???
IGC50-0.984
???
LC50FM3.133
???
LC50DM5.391
???
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 Rule2 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
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Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
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SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
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Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???