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NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1[O-]
NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1[O-]
Optimized 10
NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1-c1ccccc1
C15H17N3O8P-
MolWeight398.08
TPSA180.19
logP-1.23
QED0.43
SAscore4.18
Similarity0.65
NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)c1F
C10H13FN3O9P
MolWeight369.04
TPSA194.43
logP-1.68
QED0.34
SAscore4.08
Similarity0.64
NC(=O)c1ncn(-c2cnc([C@@H]3O[C@H](COP(=O)([O-])O)C(O)[C@H]3O)c(F)c2)c1F
C14H14F2N4O8P-
MolWeight435.05
TPSA193.08
logP-1.15
QED0.38
SAscore4.81
Similarity0.51
NC(=O)c1ncn([C@@H]2O[C@H](CC(F)F)[C@@H](O)[C@H]2O)c1F
C10H12F3N3O4
MolWeight295.08
TPSA110.6
logP-0.19
QED0.69
SAscore4.2
Similarity0.5
Cc1c(C(N)=O)ncn1[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1Oc1ccc(F)cc1F
C16H17F2N3O8P-
MolWeight448.07
TPSA169.19
logP0.48
QED0.48
SAscore4.45
Similarity0.49
NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2C2CC2)c1C(F)F
C13H18F2N3O7P
MolWeight397.09
TPSA157.13
logP0.23
QED0.48
SAscore4.47
Similarity0.49
NC(=O)c1cnc([C@@H]2O[C@H](COP(=O)([O-])O)[C@H]2O)s1
C8H10N2O7PS-
MolWeight309.0
TPSA155.03
logP-1.35
QED0.56
SAscore4.68
Similarity0.49
NC(=O)c1ncn([C@@H]2O[C@H](COc3ccccc3)[C@@H](O)[C@H]2O)c1C(F)F
C16H17F2N3O5
MolWeight369.11
TPSA119.83
logP0.83
QED0.69
SAscore3.76
Similarity0.44
NC(=O)c1ncn([C@H]2C[C@H](c3ccc(F)s3)[C@@H](COP(=O)([O-])O)O2)c1F
C13H13F2N3O6PS-
MolWeight408.02
TPSA139.73
logP0.89
QED0.68
SAscore4.88
Similarity0.43
NC(=O)c1ncn([C@H]2C3=CC=C[C@@H](COP(=O)([O-])O)C32)c1S
C12H13N3O5PS-
MolWeight342.03
TPSA130.5
logP-0.33
QED0.51
SAscore5.26
Similarity0.42
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)337.18
???
Molecular Refractivity (MR)61.892
???
Volume258
???
Density1.307
???
pKa5.3
???
Check Acidacid
???
nHA10
???
nHD4
???
nRot5
???
nRing2
???
MaxRing5
???
nHet13
???
fChar-2
???
nRig12
???
Flexibility0.417
???
Stereo Centers5
???
TPSA203.25
???
logS-0.457
???
logP-3.848
???
Medicinal Chemistry
QED0.385
???
SAscore4.82
???
SCscore3.339
???
Fsp30.556
???
NPscore0.774
???
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-0.159
???
MDCK Permeability-3.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB40.526%
???
VD0.83
???
BBB Penetration---
???
Fu60.612%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.492
???
T1/20.963
???
Toxicity
hERG Blockers---
???
H-HT--
???
DILI++
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization+
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.24
???
IGC500.954
???
LC50FM3.594
???
LC50DM6.879
???
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 Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???