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CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
Optimized 10
CC(=O)O[C@@]12C(=O)OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
C25H33FO7
MolWeight464.22
TPSA99.13
logP2.75
QED0.6
SAscore5.19
Similarity0.68
CC1(C)OC2[C@@H](C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]23C)O1
C22H31FO4
MolWeight378.22
TPSA55.76
logP2.72
QED0.7
SAscore4.92
Similarity0.61
CC1(C)O[CH]C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]2(C)O1
C21H30FO4
MolWeight365.21
TPSA55.76
logP2.91
QED0.71
SAscore5.16
Similarity0.6
CC(C)OC[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)N1C(=O)CO
C24H36FNO5
MolWeight437.26
TPSA87.07
logP2.13
QED0.71
SAscore5.15
Similarity0.56
CC1C(C)(C)O[CH]C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C
C23H34FO3
MolWeight377.25
TPSA46.53
logP3.4
QED0.67
SAscore5.2
Similarity0.55
CO[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
C23H32O6
MolWeight404.22
TPSA82.06
logP2.15
QED0.72
SAscore5.08
Similarity0.55
CC(C)O[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)C1(C)C1CC1
C26H39FO3
MolWeight418.29
TPSA46.53
logP4.38
QED0.68
SAscore4.98
Similarity0.54
CC1(C)O[CH]C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C2(C)O1
C20H28FO4
MolWeight351.2
TPSA55.76
logP3.12
QED0.73
SAscore5.27
Similarity0.54
CC(C)O[CH]C[C@H]1[C@@H]2C[C@H](F)C3=CC(=O)CC[C@]3(C)[C@H]2[C@@H](O)C[C@]1(C)NC(=O)CO
C23H35FNO5
MolWeight424.25
TPSA95.86
logP2.23
QED0.61
SAscore5.25
Similarity0.5
CC1(C)O[CH]C[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)C1=O
C22H31O5
MolWeight375.22
TPSA83.83
logP1.88
QED0.68
SAscore5.06
Similarity0.48
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)436.52
???
Molecular Refractivity (MR)108.623
???
Volume389
???
Density1.122
???
pKa6.529
???
Check Acidbase
???
nHA6
???
nHD2
???
nRot2
???
nRing5
???
MaxRing20
???
nHet7
???
fChar0
???
nRig26
???
Flexibility0.077
???
Stereo Centers9
???
TPSA93.06
???
logS-4.799
???
logP2.499
???
Medicinal Chemistry
QED0.691
???
SAscore4.977
???
SCscore3.611
???
Fsp30.833
???
NPscore2.294
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.197
???
MDCK Permeability-1.4e-05
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%++
???
Distribution
PPB68.180%
???
VD2.447
???
BBB Penetration+++
???
Fu13.215%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL1.882
???
T1/20.878
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization---
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.711
???
IGC501.057
???
LC50FM6.415
???
LC50DM7.229
???
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 Rule5 alert(s)
???
Aquatic Toxicity Rule3 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???