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CCOC(=O)C(C)(C)NP(=O)(NC(C)(C)C(=O)OCC)c1ccc(-c2nc(N)sc2C(=O)C(C)(C)C)o1
CCOC(=O)C(C)(C)NP(=O)(NC(C)(C)C(=O)OCC)c1ccc(-c2nc(N)sc2C(=O)C(C)(C)C)o1
Optimized 10
CCOC(=O)C(C)(C)NP(=O)(NC(C)(C)C(=O)OCC)c1cc2c(o1)-c1nc(N)sc1-2
C19H27N4O6PS
MolWeight470.14
TPSA145.78
logP2.32
QED0.32
SAscore3.77
Similarity0.64
CCOC(=O)C(C)(C)NP(=O)(NC(C)(C)C(=O)OCC)c1ccc(O)c2nc(N)sc12
C19H29N4O6PS
MolWeight472.15
TPSA152.87
logP1.84
QED0.32
SAscore3.5
Similarity0.6
CCOC(=O)C(C)(C)NP(=O)(NC(C)(C)C(=O)OCC)c1ccc(C(N)=O)s1
C17H28N3O6PS
MolWeight433.14
TPSA136.82
logP0.88
QED0.37
SAscore3.39
Similarity0.57
CCOC(=O)C(C)(C)NP(=O)(NC(C)(C)C(=O)OCC)c1ccc(C2(N)CC2)o1
C19H32N3O6P
MolWeight429.2
TPSA132.89
logP1.58
QED0.38
SAscore3.61
Similarity0.57
CCOC(=O)C(C)(C)NP(=O)(NC(C)(C)C(=O)OCC)c1ccc(N)[nH]1
C16H29N4O5P
MolWeight388.19
TPSA135.54
logP0.44
QED0.37
SAscore3.54
Similarity0.54
CCOC(=O)C(C)(C)NP(=O)(NC(C)(C)C(=O)OCC)c1cc2c(o1)C(=O)N=N2
C17H25N4O7P
MolWeight428.15
TPSA148.66
logP1.79
QED0.45
SAscore3.81
Similarity0.54
CCOC(=O)C(C)(C)NP(=O)(NC(C)(C)C(=O)OCC)c1cc2c(s1)C(N)CO2
C18H30N3O6PS
MolWeight447.16
TPSA128.98
logP1.28
QED0.38
SAscore4.19
Similarity0.5
CCOC(=O)C(C)(C)NP(=O)(NC(C)(C)C(=O)OCC)c1oc2cc1C(O)=NC2
C18H28N3O7P
MolWeight429.17
TPSA139.46
logP0.97
QED0.4
SAscore4.62
Similarity0.5
CCOC(=O)C(C)(C)NP(=O)(NC(C)(C)C(=O)OCC)c1cn(C)[nH]1
C15H29N4O5P
MolWeight376.19
TPSA114.45
logP0.18
QED0.44
SAscore3.52
Similarity0.49
CCOC(=O)C(C)(C)NP(=O)(NC(C)(C)C(=O)OCC)c1cn(C)nn1
C15H28N5O5P
MolWeight389.18
TPSA124.44
logP0.35
QED0.46
SAscore3.5
Similarity0.49
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)556.62
???
Molecular Refractivity (MR)142.95
???
Volume498
???
Density1.118
???
pKa4.907
???
Check Acidbase
???
nHA10
???
nHD3
???
nRot11
???
nRing2
???
MaxRing5
???
nHet13
???
fChar0
???
nRig14
???
Flexibility0.786
???
Stereo Centers0
???
TPSA162.85
???
logS-3.898
???
logP3.895
???
Medicinal Chemistry
QED0.209
???
SAscore3.615
???
SCscore4.082
???
Fsp30.583
???
NPscore-0.503
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.045
???
MDCK Permeability-2.2e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA++
???
F20%---
???
F30%---
???
Distribution
PPB73.789%
???
VD0.512
???
BBB Penetration---
???
Fu34.117%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate--
???
Excretion
CL1.738
???
T1/20.925
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.087
???
IGC501.88
???
LC50FM4.748
???
LC50DM5.943
???
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 Rule5 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule4 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor-
???