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C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO
Optimized 10
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)[C@@H]1CN2C(=O)CO
C19H23F2NO4
MolWeight367.16
TPSA77.84
logP0.93
QED0.73
SAscore5.0
Similarity0.65
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)C2(O)c1ccccc1
C25H28F2O4
MolWeight430.2
TPSA77.76
logP3.12
QED0.64
SAscore4.75
Similarity0.64
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@@H](O)C4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)N2C(=O)CO
C20H26FNO6
MolWeight395.17
TPSA118.3
logP-0.04
QED0.49
SAscore5.2
Similarity0.6
CC(C)C(=O)N1C[C@H](O)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
C23H31F2NO4
MolWeight423.22
TPSA77.84
logP2.41
QED0.68
SAscore4.97
Similarity0.59
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)[C@@H]1C=C2CO
C19H22F2O3
MolWeight336.15
TPSA57.53
logP1.53
QED0.72
SAscore5.04
Similarity0.56
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@@H](F)C4=CC(=O)C=C[C@@]43C)[C@@H]1C(=O)N2CC(=O)O
C19H21F2NO5
MolWeight381.14
TPSA94.91
logP1.1
QED0.7
SAscore4.92
Similarity0.55
C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@@H]1[C@@H]2[C@@H](O)C[C@](C)(C(=O)CCO)C1(F)F
C19H23F3O4
MolWeight372.15
TPSA74.6
logP2.12
QED0.8
SAscore4.94
Similarity0.47
C[C]1C[C@H](O)[C@@]2(F)[C@@H](C[C@H](O)C3=CC(=O)C=C[C@@]32C)[C@@H]1C(=O)O
C17H20FO5
MolWeight323.13
TPSA94.83
logP0.11
QED0.67
SAscore4.84
Similarity0.47
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](O)C4=CC(=O)C=C[C@@]43C)[C@@H]1CN2C(=O)c1ccc(F)cc1F
C24H24F3NO4
MolWeight447.17
TPSA77.84
logP2.08
QED0.69
SAscore4.75
Similarity0.45
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](O)C4=CC(=O)C=C[C@@]43C)[C@@H]1c1ccccc12
C22H23FO3
MolWeight354.16
TPSA57.53
logP1.87
QED0.75
SAscore4.62
Similarity0.42
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)412.43
???
Molecular Refractivity (MR)97.066
???
Volume347
???
Density1.189
???
pKa5.734
???
Check Acidbase
???
nHA6
???
nHD4
???
nRot2
???
nRing4
???
MaxRing17
???
nHet8
???
fChar0
???
nRig22
???
Flexibility0.091
???
Stereo Centers9
???
TPSA115.06
???
logS-4.119
???
logP0.568
???
Medicinal Chemistry
QED0.527
???
SAscore4.888
???
SCscore3.496
???
Fsp30.714
???
NPscore1.847
???
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 Permeability0.72
???
MDCK Permeability-1.2e-07
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%---
???
Distribution
PPB33.355%
???
VD1.226
???
BBB Penetration-
???
Fu31.262%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL0.935
???
T1/20.874
???
Toxicity
hERG Blockers--
???
H-HT-
???
DILI--
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.365
???
IGC501.069
???
LC50FM5.475
???
LC50DM7.325
???
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---
???