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CC(=O)O[C@H]1[C@@H](O)O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1O
CC(=O)O[C@H]1[C@@H](O)O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1O
Optimized 10
CC(=O)O[C@H]1[C@@H](O)O[C@H](COP(=O)(O)OC[C@@H]2C[C@H](n3cnc4c(N)ncnc43)O2)[C@@H]1O
C16H22N5O10P
MolWeight475.11
TPSA210.6
logP-0.71
QED0.26
SAscore4.51
Similarity0.67
CC(=O)O[C@H]1[C@@H](O)O[C@H](COP(=O)(O)O[CH]C=Nc2c(C)ncnc2N)[C@@H]1O
C14H20N4O9P
MolWeight419.1
TPSA195.91
logP-0.61
QED0.24
SAscore4.87
Similarity0.44
CC(=O)O[C@H]1[C@@H](O)O[C@H](COP2(=O)Oc3nc4c(N)ncnc4n3O2)[C@@H]1O
C12H14N5O9P
MolWeight403.05
TPSA190.37
logP-1.19
QED0.39
SAscore4.94
Similarity0.43
CC(=O)O[C@@H]1O[C@H](COP(=O)(O)Oc2nc3c(N)ncnc3n2C(C)C)[C@H]1O
C14H20N5O8P
MolWeight417.1
TPSA181.14
logP-0.42
QED0.41
SAscore4.29
Similarity0.4
CC(=O)O[C@H]1[C@@H](O)O[C@H](COP(=O)(O)OCc2nc(-n3ncc4c(N)cccc43)no2)[C@H]1O
C17H20N5O10P
MolWeight485.09
TPSA214.51
logP-0.78
QED0.18
SAscore4.39
Similarity0.39
CC(=O)O[C@H]1[C@@H](O)O[C@H](COP(=O)(O)Oc2cnc(N)c(-c3ccccc3)n2)[C@@H]1O
C17H20N3O9P
MolWeight441.09
TPSA183.55
logP0.34
QED0.34
SAscore4.11
Similarity0.39
CC(=O)O[C@H]1[C@@H](O)O[C@H](COP(=O)(O)OC2=Nc3c2cc(C(F)F)nc3N)[C@H]1O
C14H16F2N3O9P
MolWeight439.06
TPSA183.02
logP-0.04
QED0.35
SAscore4.76
Similarity0.38
CC(=O)O[C@H]1[C@@H](O)O[C@H](COP(=O)(O)Oc2ncc(-c3c(N)cccc3Cl)o2)[C@@H]1O
C16H18ClN2O10P
MolWeight464.04
TPSA183.8
logP0.61
QED0.26
SAscore4.42
Similarity0.38
CC(=O)O[C@H]1[C@@H](O)O[C@H](COP(=O)(O)O[C@@H]2CO[C@@H](c3c(C)ccnc3Cl)C2)[C@H]1O
C17H23ClNO10P
MolWeight467.07
TPSA153.87
logP0.48
QED0.3
SAscore4.7
Similarity0.38
CC(=O)O[C@H]1[C@@H](O)O[C@@H]1COP(=O)(O)Oc1cnc(N)c(C)c1
C12H17N2O8P
MolWeight348.07
TPSA150.43
logP-0.66
QED0.48
SAscore4.05
Similarity0.37
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)601.36
???
Molecular Refractivity (MR)120.739
???
Volume460
???
Density1.307
???
pKa3.473
???
Check Acidacid
???
nHA18
???
nHD7
???
nRot10
???
nRing4
???
MaxRing9
???
nHet22
???
fChar0
???
nRig23
???
Flexibility0.435
???
Stereo Centers10
???
TPSA297.59
???
logS-2.353
???
logP-2.712
???
Medicinal Chemistry
QED0.107
???
SAscore4.875
???
SCscore3.105
???
Fsp30.647
???
NPscore1.511
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule1 alert(s)
???
Absorption
Caco-2 Permeability-0.609
???
MDCK Permeability-4.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate--
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB44.338%
???
VD0.469
???
BBB Penetration--
???
Fu9.303%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor--
???
CYP3A4 substrate---
???
Excretion
CL1.064
???
T1/20.609
???
Toxicity
hERG Blockers++
???
H-HT--
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization--
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.295
???
IGC501.115
???
LC50FM4.604
???
LC50DM5.083
???
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 Rule2 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor-
???
HIV inhibitor---
???