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C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
Optimized 10
C[C@@H]1C[C@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
C22H29FO5
MolWeight392.2
TPSA94.83
logP1.99
QED0.67
SAscore4.83
Similarity1.0
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
C22H29FO5
MolWeight392.2
TPSA94.83
logP1.88
QED0.67
SAscore4.83
Similarity1.0
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)C1(O)C(=O)CO
C22H29FO5
MolWeight392.2
TPSA94.83
logP2.05
QED0.67
SAscore4.83
Similarity1.0
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)c1ccccc1
C27H31FO4
MolWeight438.22
TPSA74.6
logP3.67
QED0.68
SAscore4.65
Similarity0.7
C[CH]C[C@H]1[C@@H]2C[C@@H](F)C3=CC(=O)C=C[C@]3(C)[C@H]2[C@H](O)C[C@]1(C)C(=O)CO
C21H28FO4
MolWeight363.2
TPSA74.6
logP2.23
QED0.81
SAscore5.17
Similarity0.63
C[C@@H]1C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)N1C(=O)CN(C)C
C23H33FN2O3
MolWeight404.25
TPSA60.85
logP2.16
QED0.77
SAscore5.08
Similarity0.59
C[C@@H]1C[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)C1=O
C20H26O4
MolWeight330.18
TPSA74.6
logP1.39
QED0.71
SAscore4.79
Similarity0.54
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)N1C(=O)OCc1ccc(F)cc1
C27H31F2NO4
MolWeight471.22
TPSA66.84
logP4.84
QED0.68
SAscore4.78
Similarity0.51
C[C@@H]1C[CH][C@@H]2C[C@H](F)C3=CC(=O)C=C[C@]3(C)[C@H]2[C@@H](O)C1(C)O
C18H24FO3
MolWeight307.17
TPSA57.53
logP1.39
QED0.72
SAscore5.17
Similarity0.51
C[CH]C[C@H]1[C@@H]2C[C@H](F)C3=CC(=O)C=C[C@]3(C)[C@H]2[C@@H](O)C[C@]1(C)C(=O)c1ccco1
C24H28FO4
MolWeight399.2
TPSA67.51
logP3.7
QED0.76
SAscore5.09
Similarity0.49
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)392.47
???
Molecular Refractivity (MR)99.874
???
Volume349
???
Density1.125
???
pKa6.84
???
Check Acidbase
???
nHA5
???
nHD3
???
nRot2
???
nRing4
???
MaxRing17
???
nHet6
???
fChar0
???
nRig22
???
Flexibility0.091
???
Stereo Centers9
???
TPSA94.83
???
logS-4.332
???
logP1.752
???
Medicinal Chemistry
QED0.666
???
SAscore4.835
???
SCscore3.787
???
Fsp30.727
???
NPscore2.267
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.985
???
MDCK Permeability2.9e-05
???
Pgp-inhibitor+
???
Pgp-substrate+
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB63.767%
???
VD1.988
???
BBB Penetration+++
???
Fu33.258%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+++
???
Excretion
CL1.09
???
T1/20.963
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.389
???
IGC501.128
???
LC50FM6.078
???
LC50DM7.836
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule3 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???