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CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
Optimized 10
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21O
C22H27ClO5
MolWeight406.15
TPSA80.67
logP3.15
QED0.71
SAscore4.65
Similarity0.83
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)OC1=O
C24H29ClO6
MolWeight448.17
TPSA86.74
logP3.37
QED0.47
SAscore4.9
Similarity0.72
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C
C23H27ClO4
MolWeight402.16
TPSA60.44
logP4.12
QED0.64
SAscore4.6
Similarity0.71
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)C(=O)N1C
C25H32ClNO5
MolWeight461.2
TPSA80.75
logP3.45
QED0.58
SAscore4.86
Similarity0.71
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21c1ccccc1
C28H31ClO4
MolWeight466.19
TPSA60.44
logP5.26
QED0.54
SAscore4.52
Similarity0.7
CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C]1CC[C@H]1[C@H]2C=C(Cl)C2=CC(=O)CC[C@@]21C
C22H26ClO4
MolWeight389.15
TPSA60.44
logP3.21
QED0.66
SAscore4.88
Similarity0.65
CC(=O)O[C@]1(C(C)=O)CC[C@@H]2C1C[C@H]1[C@H]2C=C(Cl)C2=CC(=O)CC[C@@]21C
C21H25ClO4
MolWeight376.14
TPSA60.44
logP3.26
QED0.68
SAscore4.8
Similarity0.63
CC(=O)O[C@]1(C(C)=O)CC[CH][C@@H]2C=C(Cl)C3=CC(=O)CC[C@]3(C)[C@H]2CC1
C21H26ClO4
MolWeight377.15
TPSA60.44
logP3.32
QED0.67
SAscore4.73
Similarity0.62
CC(=O)O[C](CC[C@@H]1CC[C@H]2[C@H]1C=C(Cl)C1=CC(=O)CC[C@@]12C)C(C)=O
C21H26ClO4
MolWeight377.15
TPSA60.44
logP3.5
QED0.66
SAscore4.59
Similarity0.55
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CCN4[C@H]3CC[C@@]21C(C)=O
C22H26ClNO5
MolWeight419.15
TPSA80.75
logP2.77
QED0.65
SAscore4.89
Similarity0.53
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)404.93
???
Molecular Refractivity (MR)106.59
???
Volume365
???
Density1.109
???
pKa5.156
???
Check Acidbase
???
nHA4
???
nHD0
???
nRot2
???
nRing4
???
MaxRing17
???
nHet5
???
fChar0
???
nRig23
???
Flexibility0.087
???
Stereo Centers6
???
TPSA60.44
???
logS-4.843
???
logP4.752
???
Medicinal Chemistry
QED0.623
???
SAscore4.476
???
SCscore3.379
???
Fsp30.696
???
NPscore1.752
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.189
???
MDCK Permeability1.2e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%---
???
Distribution
PPB98.461%
???
VD1.46
???
BBB Penetration--
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor-
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+++
???
Excretion
CL1.34
???
T1/20.774
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.483
???
IGC501.678
???
LC50FM6.852
???
LC50DM8.731
???
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 Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???