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C[C@H](CP(=O)(O)[C@@H](N)CC(=O)O)C(=O)O
C[C@H](CP(=O)(O)[C@@H](N)CC(=O)O)C(=O)O
Optimized 10
C[C@H](CP(=O)(O)[C@@H](N)CC(=O)C(=O)O)C(=O)O
C8H14NO7P
MolWeight267.05
TPSA154.99
logP-2.06
QED0.35
SAscore4.1
Similarity0.76
C[C@H](CP(=O)(O)[C@@H](N)CC(=O)O)C(=O)OC[C@H](O)C1=CC=CC1
C14H22NO7P
MolWeight347.11
TPSA147.15
logP-0.66
QED0.35
SAscore4.63
Similarity0.51
C[C@H](CP(=O)(O)[C@@H](N)C1CCOC1=O)C(=O)O
C9H16NO6P
MolWeight265.07
TPSA126.92
logP-1.17
QED0.46
SAscore4.44
Similarity0.45
CC1(CP(=O)(O)[C@@H](N)CC(=O)O)CCC1
C9H18NO4P
MolWeight235.1
TPSA100.62
logP-0.28
QED0.62
SAscore4.09
Similarity0.44
C[C@H](CP(=O)(O)[C@@H](N)C(=O)[SH]1Cc2ccccc2C1)C(=O)O
C14H20NO5PS
MolWeight345.08
TPSA117.69
logP-0.45
QED0.47
SAscore4.81
Similarity0.39
C[C@H](CP(=O)(O)[C@@H](N)P1(=O)Cc2ccc(Cl)cc2O1)C(=O)O
C12H16ClNO6P2
MolWeight367.01
TPSA126.92
logP0.98
QED0.68
SAscore4.77
Similarity0.36
C[C@H](CP(=O)(O)[C@@H](N)c1ccc(C2CCCC2)cc1)C(=O)O
C16H24NO4P
MolWeight325.14
TPSA100.62
logP2.52
QED0.7
SAscore3.54
Similarity0.33
C[C@H](CP(=O)(O)[C@@H](C)C(N)(c1ccccc1)c1cccs1)C(=O)O
C17H22NO4PS
MolWeight367.1
TPSA100.62
logP2.38
QED0.65
SAscore4.1
Similarity0.29
C[C@H](C[PH]1(=O)(O)CC[C@@H]1C(=O)[C@H](N)Cc1ccccc1)C(=O)O
C16H24NO5P
MolWeight341.14
TPSA117.69
logP0.72
QED0.64
SAscore4.49
Similarity0.27
C[C@H](CP(=O)(O)[C@@H](N)c1ccc(C(=O)O)o1)c1ccco1
C13H16NO6P
MolWeight313.07
TPSA126.9
logP0.87
QED0.7
SAscore4.06
Similarity0.25
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)239.16
???
Molecular Refractivity (MR)51.72
???
Volume204
???
Density1.172
???
pKa7.837
???
Check Acidacid
???
nHA4
???
nHD4
???
nRot6
???
nRing0
???
MaxRing0
???
nHet8
???
fChar0
???
nRig3
???
Flexibility2.0
???
Stereo Centers3
???
TPSA137.92
???
logS-0.228
???
logP-0.263
???
Medicinal Chemistry
QED0.468
???
SAscore4.01
???
SCscore3.618
???
Fsp30.714
???
NPscore0.661
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.11
???
MDCK Permeability-3.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA--
???
F20%+++
???
F30%+++
???
Distribution
PPB13.205%
???
VD0.354
???
BBB Penetration-
???
Fu92.998%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.79
???
T1/20.25
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI--
???
AMES Toxicity+++
???
FDAMDD-
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors-0.596
???
IGC500.475
???
LC50FM4.328
???
LC50DM9.763
???
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---
???