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Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)O2)c(=O)n1
Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)O2)c(=O)n1
Optimized 10
Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)Oc3cc(=O)[nH]o3)O2)c(=O)n1
C12H16N4O12P2
MolWeight470.02
TPSA238.66
logP-1.09
QED0.29
SAscore4.74
Similarity0.5
Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)Oc3cc3=O)O2)c(=O)n1
C12H15N3O11P2
MolWeight439.02
TPSA209.73
logP-1.72
QED0.37
SAscore4.38
Similarity0.49
Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OS(=O)(=O)c3ccco3)O2)c(=O)n1
C13H16N3O10PS
MolWeight437.03
TPSA193.41
logP-0.8
QED0.47
SAscore4.33
Similarity0.4
Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)Oc3ccc(Cl)s3)O2)c(=O)n1
C13H15ClN3O7PS
MolWeight423.01
TPSA146.13
logP0.73
QED0.59
SAscore4.22
Similarity0.4
Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](O)CO3)O2)c(=O)n1
C13H20N3O9P
MolWeight393.09
TPSA175.59
logP-1.96
QED0.42
SAscore4.6
Similarity0.4
Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP3(=O)C=CCC3)O2)c(=O)n1
C13H19N3O8P2
MolWeight407.06
TPSA163.2
logP-0.5
QED0.57
SAscore4.97
Similarity0.38
Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC3=CC=C3)O2)c(=O)c1
C14H18N2O10P2
MolWeight436.04
TPSA179.77
logP-0.43
QED0.42
SAscore4.64
Similarity0.38
Cc1nc(=O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)Oc2ccccc2C#N)O1
C17H19N3O10P2
MolWeight487.05
TPSA190.43
logP0.62
QED0.45
SAscore4.42
Similarity0.36
Cc1cc(=O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)c2cccs2)O1
C15H19NO9P2S
MolWeight451.03
TPSA144.52
logP0.8
QED0.53
SAscore4.67
Similarity0.34
Nc1ccn([C@H]2C[C@H](O)C(OP(=O)(O)Oc3ccc(C(=O)O)cc3)O2)c(=O)n1
C15H16N3O9P
MolWeight413.06
TPSA183.43
logP-0.09
QED0.48
SAscore3.87
Similarity0.32
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)773.32
???
Molecular Refractivity (MR)149.15
???
Volume565
???
Density1.369
???
pKa5.42
???
Check Acidacid
???
nHA21
???
nHD9
???
nRot14
???
nRing4
???
MaxRing6
???
nHet30
???
fChar0
???
nRig29
???
Flexibility0.483
???
Stereo Centers11
???
TPSA390.27
???
logS-1.531
???
logP-2.872
???
Medicinal Chemistry
QED0.087
???
SAscore5.338
???
SCscore4.093
???
Fsp30.556
???
NPscore1.034
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.479
???
MDCK Permeability-3.0e-05
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA---
???
F20%-
???
F30%-
???
Distribution
PPB50.322%
???
VD0.369
???
BBB Penetration--
???
Fu7.523%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor--
???
CYP3A4 substrate---
???
Excretion
CL1.675
???
T1/20.062
???
Toxicity
hERG Blockers++
???
H-HT--
???
DILI++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.462
???
IGC501.3
???
LC50FM4.89
???
LC50DM3.941
???
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 Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule2 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor---
???