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CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@@H](O)C(=O)NCCC(=O)NCCS
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@@H](O)C(=O)NCCC(=O)NCCS
Optimized 10
CC(C)(COP(=O)(O)OC[C@H]1O[C@@H](n2cncc(N)c2=O)C1O)C(=O)NCCC(F)F
C16H25F2N4O8P
MolWeight470.14
TPSA175.23
logP0.58
QED0.32
SAscore4.5
Similarity0.37
CC(C)(COP(=O)(O)OCC1CC1)[C@@H](O)C(=O)NCCS
C12H24NO6PS
MolWeight341.11
TPSA105.09
logP0.16
QED0.35
SAscore3.71
Similarity0.36
CC(C)(COP(=O)(O)OCc1cnn(-c2ccccc2)c1)[C@@H](O)C(=O)NCCS
C18H26N3O6PS
MolWeight443.13
TPSA122.91
logP1.33
QED0.31
SAscore3.6
Similarity0.33
CC(C)(COP(=O)(O)OCC(N)=O)[C@@H](O)C(=O)NCCC#N
C11H20N3O7P
MolWeight337.1
TPSA171.97
logP-1.01
QED0.29
SAscore3.72
Similarity0.31
Cn1c([C@@H](O)OP(=O)(O)OCC(C)(C)C(=O)NCC2CC2)nc2c(N)ncnc21
C16H25N6O6P
MolWeight428.16
TPSA174.71
logP-0.05
QED0.33
SAscore4.07
Similarity0.31
CCCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OCc1cnc(C(F)(F)F)s1
C14H22F3N2O6PS
MolWeight434.09
TPSA117.98
logP2.57
QED0.48
SAscore3.85
Similarity0.29
CC(C)(COP(=O)(O)Oc1ccc(C(F)(F)F)nc1)[C@@H](O)C(=O)NCCC#N
C15H19F3N3O6P
MolWeight425.1
TPSA141.77
logP1.24
QED0.4
SAscore3.74
Similarity0.28
CC(C)(COP(=O)(O)OCC(=O)Nc1ncc(N)cn1)[C@@H](O)C1CC1
C14H23N4O6P
MolWeight374.14
TPSA156.89
logP0.49
QED0.46
SAscore3.84
Similarity0.27
CC(C)(COP(=O)(O)OC[C@@H]1C[C@H](n2cncc(N)c2=O)O1)[C@@H](O)Cc1ccsc1
C18H26N3O7PS
MolWeight459.12
TPSA146.13
logP2.12
QED0.45
SAscore4.47
Similarity0.27
CC(C)(COP(=O)(O)n1cncn1)[C@@H](O)C(=O)NCC1CC1
C12H21N4O5P
MolWeight332.12
TPSA126.57
logP-0.44
QED0.58
SAscore4.01
Similarity0.27
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)687.15
???
Molecular Refractivity (MR)152.58
???
Volume579.7
???
Density1.19
???
Check Acidacid
???
nHA17
???
nHD9
???
nRot18
???
nRing3
???
MaxRing9
???
nHet23
???
fChar0
???
nRig19
???
Flexibility0.95
???
Stereo Centers7
???
TPSA300.03
???
logS-2.393
???
logP-0.1
???
Medicinal Chemistry
QED0.07
???
SAscore4.8
???
SCscore3.189
???
Fsp30.67
???
NPscore0.62
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule1 alert(s)
???
Absorption
Caco-2 Permeability-0.506
???
MDCK Permeability-0.0
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB58.074%
???
VD0.648
???
BBB Penetration---
???
Fu11.984%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL2.411
???
T1/20.132
???
Toxicity
hERG Blockers+++
???
H-HT---
???
DILI--
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.158
???
IGC502.719
???
LC50FM3.547
???
LC50DM6.785
???
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 Rule3 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor---
???