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CCOP(=O)(OCC)OC[C@H](N)C(=O)O
CCOP(=O)(OCC)OC[C@H](N)C(=O)O
Optimized 10
CCOP(=O)(OCC)OC[C@H](N)C(=O)Oc1ccsc1
C11H18NO6PS
MolWeight323.06
TPSA97.08
logP1.37
QED0.55
SAscore3.45
Similarity0.57
CCOP(=O)(OCC)OC[C@H](C)C1CC1
C10H21O4P
MolWeight236.12
TPSA44.76
logP2.03
QED0.61
SAscore3.32
Similarity0.52
CCOP1(=O)CC(COC(=O)[C@H](N)COP(=O)(OCC)OCC)O1
C12H25NO9P2
MolWeight389.1
TPSA132.61
logP0.3
QED0.39
SAscore4.45
Similarity0.49
CCOP(=O)(OCC)OC[C@H](N)c1ncccc1C#N
C12H18N3O4P
MolWeight299.1
TPSA107.46
logP0.59
QED0.73
SAscore3.52
Similarity0.45
CCOP(=O)(OCC)OC[C@H](N)C(=O)OCCOc1ccccc1SC1CC1
C18H28NO7PS
MolWeight433.13
TPSA106.31
logP2.75
QED0.27
SAscore3.31
Similarity0.41
CCOP(=O)(OCC)OC[C@H](N)c1cccc2ccccc12
C16H22NO4P
MolWeight323.13
TPSA70.78
logP3.09
QED0.74
SAscore2.89
Similarity0.4
CCOP(=O)(OCC)OC[C@H]1C=CC=C(C)CN1
C12H22NO4P
MolWeight275.13
TPSA56.79
logP1.33
QED0.72
SAscore4.01
Similarity0.37
CCOP(=O)(OCC)OC(N)CC[C@H]1COCCC=N1
C12H25N2O5P
MolWeight308.15
TPSA92.37
logP1.08
QED0.52
SAscore4.55
Similarity0.36
CCOP(=O)(OCC)OC[C@@H](C)ON=CC1(O)C[C@@H]1c1ccccc1
C17H26NO6P
MolWeight371.15
TPSA86.58
logP2.21
QED0.36
SAscore4.27
Similarity0.35
CCOP(=O)(OCC)OCCCCOP1(=O)CCCCO1
C12H26O7P2
MolWeight344.12
TPSA80.29
logP1.99
QED0.41
SAscore3.99
Similarity0.34
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)241.18
???
Molecular Refractivity (MR)52.422
???
Volume209
???
Density1.154
???
pKa8.453
???
Check Acidacid
???
nHA6
???
nHD2
???
nRot8
???
nRing0
???
MaxRing0
???
nHet8
???
fChar0
???
nRig2
???
Flexibility4.0
???
Stereo Centers1
???
TPSA108.08
???
logS0.223
???
logP0.596
???
Medicinal Chemistry
QED0.599
???
SAscore3.141
???
SCscore2.578
???
Fsp30.857
???
NPscore0.462
???
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 Permeability0.461
???
MDCK Permeability-1.7e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA++
???
F20%+++
???
F30%+++
???
Distribution
PPB23.072%
???
VD0.432
???
BBB Penetration---
???
Fu69.178%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.867
???
T1/20.542
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion--
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors-0.31
???
IGC500.305
???
LC50FM3.506
???
LC50DM10.656
???
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 Rule2 alert(s)
???
Genotoxic Carcinogenicity Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???