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CC(C)(CO)[C@@H](O)C(=O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
CC(C)(CO)[C@@H](O)C(=O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Optimized 10
CC(C)(CO)[C@@H](O)C(=O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)C1(C)C
C18H28N5O9P
MolWeight489.16
TPSA212.37
logP0.85
QED0.3
SAscore4.71
Similarity0.74
CC(C)(CO)[C@@H](O)C(=O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)cccc32)[C@H](O)[C@@H]1O
C18H26N3O10P
MolWeight475.14
TPSA206.82
logP0.28
QED0.21
SAscore4.51
Similarity0.72
C[C@@H]1[C@@H](COP(=O)(O)OC(=O)[C@H](O)C(C)(C)CO)O[C@@H](Nc2cnc(N)cn2)[C@@H]1O
C16H27N4O9P
MolWeight450.15
TPSA206.58
logP0.0
QED0.26
SAscore4.83
Similarity0.54
CC(C)(CO)[C@@H](O)C(=O)OP(=O)(O)OC[C@@H]1C[C@H](Nc2ncc(Cl)cn2)O1
C14H21ClN3O8P
MolWeight425.08
TPSA160.33
logP0.71
QED0.41
SAscore4.47
Similarity0.45
CC(C)(CO)[C@@H](O)C(=O)O[C@H]1O[C@@H](Cn2cnc(N)c2Cl)[C@H](O)[C@@H]1O
C14H22ClN3O7
MolWeight379.11
TPSA160.29
logP-0.91
QED0.37
SAscore4.43
Similarity0.45
CC(C)(CO)[C@@H](O)C(=O)OP(=O)(O)OC[C@@H]1NC(=O)[C@H](O)O1
C10H18NO10P
MolWeight343.07
TPSA171.85
logP-1.37
QED0.32
SAscore4.84
Similarity0.44
Cc1cc(F)cnc1[C@H]1C[C@@H](COP(=O)(O)OC(=O)[C@H](O)C(C)(C)CO)O1
C16H23FNO8P
MolWeight407.11
TPSA135.41
logP1.33
QED0.55
SAscore4.43
Similarity0.44
CC(C)(CO)[C@@H](O)C(=O)OP(=O)(O)OC[C@@H]1[CH]C[C@H](Nc2ccc(N)cn2)O1
C16H25N3O8P
MolWeight418.14
TPSA173.46
logP0.37
QED0.35
SAscore4.83
Similarity0.43
CC(C)(CO)[C@@H](O)C(=O)OC[C@H]1O[C@@H](n2cncc(N)c2=O)C[C@@H]1O
C15H23N3O7
MolWeight357.15
TPSA157.13
logP-0.85
QED0.44
SAscore4.22
Similarity0.39
CC(C)(CO)[C@@H](O)C(=O)OCn1cnc2c(N)cccc21
C14H19N3O4
MolWeight293.14
TPSA110.6
logP0.26
QED0.55
SAscore3.35
Similarity0.34
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)477.37
???
Molecular Refractivity (MR)104.402
???
Volume383
???
Density1.246
???
pKa4.194
???
Check Acidacid
???
nHA14
???
nHD6
???
nRot8
???
nRing3
???
MaxRing9
???
nHet16
???
fChar0
???
nRig17
???
Flexibility0.471
???
Stereo Centers6
???
TPSA232.6
???
logS-2.939
???
logP-1.933
???
Medicinal Chemistry
QED0.227
???
SAscore4.5
???
SCscore3.265
???
Fsp30.625
???
NPscore1.186
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule1 alert(s)
???
Absorption
Caco-2 Permeability-0.205
???
MDCK Permeability-6.0e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA--
???
F20%---
???
F30%---
???
Distribution
PPB48.845%
???
VD0.88
???
BBB Penetration--
???
Fu16.697%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.625
???
T1/20.618
???
Toxicity
hERG Blockers++
???
H-HT--
???
DILI---
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.065
???
IGC501.012
???
LC50FM4.355
???
LC50DM6.296
???
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 Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???