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CC(C)OP(=O)(O)OC[C@H](N)C(=O)O
CC(C)OP(=O)(O)OC[C@H](N)C(=O)O
Optimized 10
CC(C)OP(=O)(O)OC[C@H](N)C(=O)OC1CC[C@H]2C[C@@H]12
C12H22NO6P
MolWeight307.12
TPSA108.08
logP0.93
QED0.54
SAscore4.23
Similarity0.51
CC(C)OP(=O)(O)OC[C@H](N)C(=O)Oc1ccc(Br)cc1
C12H17BrNO6P
MolWeight381.0
TPSA108.08
logP2.11
QED0.42
SAscore3.24
Similarity0.49
CC(C)OP(=O)(O)OC[C@H](N)C(=O)OC(C)C1C=CC=C1
C13H22NO6P
MolWeight319.12
TPSA108.08
logP0.9
QED0.52
SAscore4.32
Similarity0.49
CC(C)OP(=O)(O)OC[C@H](N)C(=O)OCC1CCOP(=O)(O)O1
C10H21NO10P2
MolWeight377.06
TPSA163.84
logP-1.07
QED0.39
SAscore4.54
Similarity0.48
CC(C)OP(=O)(O)OC[C@H]1C[C@@H]1C
C8H17O4P
MolWeight208.09
TPSA55.76
logP1.01
QED0.7
SAscore3.77
Similarity0.42
CC1=CC=CN(CC(C)[C@@H](N)COP(=O)(O)OC(C)C)C1
C14H27N2O4P
MolWeight318.17
TPSA85.02
logP1.0
QED0.67
SAscore4.55
Similarity0.38
CC(C)OP(=O)(O)OC[C@@H](C)COC(O)c1ccco1
C12H21O7P
MolWeight308.1
TPSA98.36
logP1.47
QED0.53
SAscore4.1
Similarity0.37
CC(C)OP(=O)(O)OC[C@H]1CC([C@H](N)Cc2ccccc2)O1
C15H24NO5P
MolWeight329.14
TPSA91.01
logP1.65
QED0.71
SAscore3.74
Similarity0.32
CC(C)OP(=O)(O)Oc1ccc(-c2ccc[nH]2)cc1
C13H16NO4P
MolWeight281.08
TPSA71.55
logP2.47
QED0.82
SAscore3.04
Similarity0.24
CC(C)OP(=O)(O)OC[C@@H]1OC(C)[C@H](N)[C@@H]1OC(c1ccccc1)c1cccs1
C20H28NO6PS
MolWeight441.14
TPSA100.24
logP3.83
QED0.57
SAscore4.29
Similarity0.23
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)227.15
???
Molecular Refractivity (MR)47.609
???
Volume193
???
Density1.177
???
pKa8.951
???
Check Acidacid
???
nHA5
???
nHD3
???
nRot6
???
nRing0
???
MaxRing0
???
nHet8
???
fChar0
???
nRig2
???
Flexibility3.0
???
Stereo Centers2
???
TPSA119.08
???
logS0.165
???
logP-0.06
???
Medicinal Chemistry
QED0.543
???
SAscore3.418
???
SCscore2.982
???
Fsp30.833
???
NPscore0.675
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.222
???
MDCK Permeability-2.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA-
???
F20%+++
???
F30%+++
???
Distribution
PPB15.019%
???
VD0.435
???
BBB Penetration---
???
Fu90.258%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.891
???
T1/20.083
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.4
???
IGC500.118
???
LC50FM3.548
???
LC50DM10.291
???
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 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---
???