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C[C@@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C1
C[C@@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C1
Optimized 10
C[C@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C1
C19H14O4
MolWeight306.09
TPSA71.44
logP3.71
QED0.69
SAscore2.91
Similarity1.0
C[C@@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C(=O)C3=O)C1
C20H14O5
MolWeight334.08
TPSA88.51
logP3.55
QED0.75
SAscore3.01
Similarity0.9
C=C1C(=O)c2c(O)cccc2C(=O)c2c1ccc1c2C(=O)C[C@@H](C)C1
C21H16O4
MolWeight332.1
TPSA71.44
logP3.67
QED0.75
SAscore3.27
Similarity0.87
CC=CC=C1c2ccc3c(c2C(=O)c2cccc(O)c21)C(=O)C[C@@H](C)C3
C23H20O3
MolWeight344.14
TPSA54.37
logP4.69
QED0.7
SAscore3.42
Similarity0.73
O=C1c2ccc3c(c2C(=O)c2cccc(O)c21)C(=O)C[CH]C3
C18H11O4
MolWeight291.07
TPSA71.44
logP3.28
QED0.69
SAscore2.89
Similarity0.73
C[C@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc4cc(O)cc(=O)c-4c2C3=O)C1
C24H16O5
MolWeight384.1
TPSA88.51
logP3.48
QED0.5
SAscore3.23
Similarity0.71
C[C@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C(=O)[C@H](C)C1
C22H18O5
MolWeight362.12
TPSA88.51
logP4.1
QED0.66
SAscore3.41
Similarity0.7
C[C@@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C(=O)C[C@H](N)C3)C1
C22H21NO4
MolWeight363.15
TPSA97.46
logP2.7
QED0.75
SAscore4.0
Similarity0.7
C[C@@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C(=O)C=C(O)N3)C1
C21H17NO5
MolWeight363.11
TPSA103.7
logP2.91
QED0.66
SAscore3.87
Similarity0.7
C[C@@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3)C1
C19H16O3
MolWeight292.11
TPSA54.37
logP2.94
QED0.69
SAscore3.12
Similarity0.68
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)306.32
???
Molecular Refractivity (MR)83.229
???
Volume261
???
Density1.174
???
pKa7.7
???
Check Acidbase
???
nHA4
???
nHD1
???
nRot0
???
nRing4
???
MaxRing18
???
nHet4
???
fChar0
???
nRig24
???
Flexibility0.0
???
Stereo Centers1
???
TPSA71.44
???
logS-5.605
???
logP2.933
???
Medicinal Chemistry
QED0.693
???
SAscore2.913
???
SCscore3.428
???
Fsp30.211
???
NPscore1.098
???
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 Permeability1.024
???
MDCK Permeability1.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB93.626%
???
VD2.736
???
BBB Penetration--
???
Fu23.768%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate---
???
Excretion
CL0.717
???
T1/20.161
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI--
???
AMES Toxicity+++
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.79
???
IGC501.287
???
LC50FM5.975
???
LC50DM9.174
???
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 Rule3 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???