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O=C1c2ccccc2C(=O)C1c1ccccc1
O=C1c2ccccc2C(=O)C1c1ccccc1
Optimized 10
O=C1c2ccccc2C(=O)[C@@H](O)C(=O)C1c1ccccc1
C17H12O4
MolWeight280.07
TPSA71.44
logP2.21
QED0.64
SAscore3.01
Similarity0.77
O=C(O)C1C(=O)c2ccccc2C(=O)C1c1ccccc1
C17H12O4
MolWeight280.07
TPSA71.44
logP2.89
QED0.86
SAscore2.86
Similarity0.69
CCN1C(=O)c2ccccc2C(=O)C(c2ccccc2)C1=O
C18H15NO3
MolWeight293.11
TPSA54.45
logP2.98
QED0.63
SAscore2.5
Similarity0.68
CC1(C)C(=O)C(c2ccccc2)C(=O)c2ccccc2C(=O)[C@@H]2CC21
C22H20O3
MolWeight332.14
TPSA51.21
logP3.11
QED0.74
SAscore3.87
Similarity0.65
O=C1c2ccccc2C(=O)C1C=Cc1ccccc1
C17H12O2
MolWeight248.08
TPSA34.14
logP3.33
QED0.76
SAscore2.21
Similarity0.65
O=C1C(=O)c2ccccc2C(=O)C(c2ccccc2)C(=O)c2ccccc21
C23H14O4
MolWeight354.09
TPSA68.28
logP3.54
QED0.49
SAscore2.37
Similarity0.64
O=C1c2ccccc2C(=O)C(c2ccccc2)c2ccccc21
C21H14O2
MolWeight298.1
TPSA34.14
logP3.67
QED0.67
SAscore2.36
Similarity0.63
O=C1c2ccccc2C(=O)C2(C=CC2)C1c1ccccc1
C19H14O2
MolWeight274.1
TPSA34.14
logP3.48
QED0.74
SAscore3.61
Similarity0.63
O=C1c2ccccc2C(=O)C1c1ccccc1C(F)(F)F
C16H9F3O2
MolWeight290.06
TPSA34.14
logP3.97
QED0.75
SAscore2.14
Similarity0.62
O=C1c2ccccc2C(=O)C(c2ccccc2CO)C(=O)C1c1ccccc1
C24H18O4
MolWeight370.12
TPSA71.44
logP3.27
QED0.56
SAscore3.09
Similarity0.59
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)222.24
???
Molecular Refractivity (MR)64.286
???
Volume199
???
Density1.117
???
pKa6.793
???
Check Acidbase
???
nHA2
???
nHD0
???
nRot1
???
nRing3
???
MaxRing9
???
nHet2
???
fChar0
???
nRig18
???
Flexibility0.056
???
Stereo Centers0
???
TPSA34.14
???
logS-4.124
???
logP2.849
???
Medicinal Chemistry
QED0.695
???
SAscore1.847
???
SCscore2.136
???
Fsp30.067
???
NPscore-0.042
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS1 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.389
???
MDCK Permeability2.2e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB79.535%
???
VD2.957
???
BBB Penetration++
???
Fu25.435%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL1.401
???
T1/20.032
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors1.308
???
IGC501.336
???
LC50FM5.197
???
LC50DM9.132
???
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 Rule2 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---
???