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NC(=O)c1c[se]c([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
NC(=O)c1c[se]c([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
Optimized 10
NC(=O)c1c[nH]c(-c2noc(COP(=O)(O)Oc3ccc(I)cn3)n2)n1
C12H10IN6O6P
MolWeight491.94
TPSA179.34
logP1.09
QED0.32
SAscore3.92
Similarity0.21
C=C(C=CC(N)=O)[C@H]1O[C@@H](COP(=O)(O)n2cccn2)[C@H](O)[C@@H]1C
C14H20N3O6P
MolWeight357.11
TPSA136.9
logP-0.45
QED0.36
SAscore4.98
Similarity0.2
C=C(C=CC(N)=O)[C@H]1O[C@H](O)[C@@H]1COP(=O)(O)Oc1ncc(F)cc1Cl
C14H15ClFN2O7P
MolWeight408.03
TPSA141.2
logP0.78
QED0.33
SAscore4.7
Similarity0.2
NC(=O)c1cnc(COP(=O)(O)c2cc(Cl)co2)cn1
C10H9ClN3O5P
MolWeight317.0
TPSA128.54
logP-0.1
QED0.78
SAscore3.93
Similarity0.19
NC(=O)C=C=C(S)C1=NO[C@H](COP(=O)(O)Oc2nc(C(F)(F)F)cs2)C1O
C12H11F3N3O7PS2
MolWeight460.97
TPSA153.56
logP0.92
QED0.2
SAscore5.12
Similarity0.19
NC(=O)c1csc(-c2ccc(O)cc2OP(=O)(O)Oc2ncc(F)cn2)n1
C14H10FN4O6PS
MolWeight412.0
TPSA157.75
logP1.76
QED0.52
SAscore3.51
Similarity0.19
NC(=O)c1cnc([C@@H]2C[C@H]2OP(=O)(O)Oc2nc(N)cccccs2)o1
C14H15N4O6PS
MolWeight398.04
TPSA163.79
logP0.88
QED0.62
SAscore4.85
Similarity0.19
NC(=O)C=CC[C@H]1O[C@@H](COP(=O)(O)c2nccs2)C[C@@H]1O
C12H17N2O6PS
MolWeight348.05
TPSA131.97
logP-1.07
QED0.46
SAscore4.72
Similarity0.19
NC(=O)c1cnc([C@H]2O[C@H](Oc3nc(Cl)cc(O)c3O)CC[C@@H]2O)o1
C14H14ClN3O7
MolWeight371.05
TPSA161.16
logP0.5
QED0.57
SAscore4.55
Similarity0.18
Nc1ncc([C@H]2OCC[C@@H]2COP(=O)(O)c2nc(C3CC3)cs2)cn1
C15H19N4O4PS
MolWeight382.09
TPSA120.45
logP1.47
QED0.73
SAscore4.53
Similarity0.18
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)717.01
???
Molecular Refractivity (MR)137.62
???
Volume28731421.73
???
Density0.0
???
Check Acidacid
???
nHA18
???
nHD8
???
nRot11
???
nRing5
???
MaxRing9
???
nHet24
???
fChar0
???
nRig28
???
Flexibility0.39
???
Stereo Centers10
???
TPSA327.27
???
logS-2.066
???
logP-1.052
???
Medicinal Chemistry
QED0.07
???
SAscore5.33
???
SCscore4.653
???
Fsp30.53
???
NPscore0.85
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule1 alert(s)
???
Absorption
Caco-2 Permeability-0.393
???
MDCK Permeability-0.0
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB49.119%
???
VD0.668
???
BBB Penetration---
???
Fu14.314%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL2.169
???
T1/20.018
???
Toxicity
hERG Blockers+++
???
H-HT---
???
DILI---
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization---
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.136
???
IGC502.707
???
LC50FM3.245
???
LC50DM6.325
???
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 Rule3 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor++
???
HIV inhibitor---
???