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C=O
C=O
Optimized 10
C=C1CSC1=O
C4H4OS
MolWeight100.14
TPSA17.07
logP0.82
QED0.42
SAscore3.65
Similarity0.12
C=C1CC1C=O
C5H6O
MolWeight82.1
TPSA17.07
logP0.76
QED0.34
SAscore4.22
Similarity0.12
C=C1CCOC1=O
C5H6O2
MolWeight98.1
TPSA26.3
logP0.49
QED0.33
SAscore3.41
Similarity0.1
C=CC1=CC(F)=CC1=O
C7H5FO
MolWeight124.11
TPSA17.07
logP1.53
QED0.52
SAscore3.74
Similarity0.08
C=C1C=CC(C)=CC1=O
C8H8O
MolWeight120.15
TPSA17.07
logP1.63
QED0.44
SAscore3.31
Similarity0.08
C=CC(=O)OC1=CC1C#N
C7H5NO2
MolWeight135.12
TPSA50.09
logP0.75
QED0.41
SAscore4.25
Similarity0.07
C=C1CCC[C@@H](CC=O)C1
C9H14O
MolWeight138.21
TPSA17.07
logP2.32
QED0.42
SAscore3.62
Similarity0.07
C=C(C)C1=CC=C1NC(C)=O
C9H11NO
MolWeight149.19
TPSA29.1
logP1.52
QED0.63
SAscore3.28
Similarity0.07
C=C(C)Cn1ccccc1=O
C9H11NO
MolWeight149.19
TPSA22.0
logP1.42
QED0.58
SAscore2.26
Similarity0.06
C=C(C)CNC1=CCCC1C=O
C10H15NO
MolWeight165.24
TPSA29.1
logP1.65
QED0.51
SAscore4.24
Similarity0.06
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)30.03
???
Molecular Refractivity (MR)7.121
???
Volume32
???
Density0.938
???
pKa9.188
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot0
???
nRing0
???
MaxRing0
???
nHet1
???
fChar0
???
nRig1
???
Flexibility0.0
???
Stereo Centers0
???
TPSA17.07
???
logS0.327
???
logP-0.185
???
Medicinal Chemistry
QED0.361
???
SAscore4.044
???
SCscore1.125
???
Fsp30.0
???
NPscore0.41
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.033
???
MDCK Permeability-5.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate+
???
HIA-
???
F20%+++
???
F30%+++
???
Distribution
PPB0.000%
???
VD0.797
???
BBB Penetration++
???
Fu83.079%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.373
???
T1/20.025
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors-0.118
???
IGC50-2.071
???
LC50FM3.115
???
LC50DM8.065
???
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 Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+
???
HIV inhibitor---
???