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CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
Optimized 10
CC(=O)CC(c1ccccn1)c1c(O)c2ccccc2oc1=O
C18H15NO4
MolWeight309.1
TPSA80.4
logP1.85
QED0.75
SAscore2.89
Similarity0.73
CC(=O)CC(C(O)=Nc1c(O)c2ccccc2oc1=O)c1ccccc1
C20H17NO5
MolWeight351.11
TPSA100.1
logP2.76
QED0.41
SAscore3.16
Similarity0.7
CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2c(=O)[nH]c1=O
C20H17NO4
MolWeight335.12
TPSA87.23
logP2.36
QED0.77
SAscore2.73
Similarity0.69
CC(=O)CC(C1=C(O)c2c(oc3ccccc3c2=O)CC1=O)c1ccccc1
C23H18O5
MolWeight374.12
TPSA84.58
logP3.04
QED0.75
SAscore3.21
Similarity0.64
CC(=O)CC(c1ccccc1)c1nnc2ccccc2c1O
C18H16N2O2
MolWeight292.12
TPSA63.08
logP2.69
QED0.8
SAscore2.82
Similarity0.62
CC(=O)CC(c1ccccc1)N(C)C(=O)c1c(F)c2ccccc2oc1=O
C21H18FNO4
MolWeight367.12
TPSA67.59
logP2.45
QED0.64
SAscore3.0
Similarity0.61
COc1ccccc1-c1cc(=O)c(C(CC(C)=O)c2ccccc2)c(O)c(=O)o1
C23H20O6
MolWeight392.13
TPSA93.81
logP2.59
QED0.69
SAscore2.94
Similarity0.6
CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc(O)c(Cc2ccco2)ccc1=O
C28H24O6
MolWeight456.16
TPSA100.88
logP5.18
QED0.39
SAscore3.68
Similarity0.6
CC(=O)CC(C1=C(O)c2ccccc2OC(=O)O1)c1ccccc1
C19H16O5
MolWeight324.1
TPSA72.83
logP3.69
QED0.67
SAscore3.17
Similarity0.6
CC(=O)CC(c1ccccc1)c1c(O)cccc1O
C16H16O3
MolWeight256.11
TPSA57.53
logP2.63
QED0.88
SAscore2.6
Similarity0.57
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)308.33
???
Molecular Refractivity (MR)87.732
???
Volume273
???
Density1.129
???
pKa5.856
???
Check Acidbase
???
nHA4
???
nHD1
???
nRot4
???
nRing3
???
MaxRing10
???
nHet4
???
fChar0
???
nRig19
???
Flexibility0.211
???
Stereo Centers1
???
TPSA67.51
???
logS-4.677
???
logP3.61
???
Medicinal Chemistry
QED0.748
???
SAscore2.627
???
SCscore2.725
???
Fsp30.158
???
NPscore0.393
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.319
???
MDCK Permeability3.0e-05
???
Pgp-inhibitor-
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB94.290%
???
VD1.028
???
BBB Penetration-
???
Fu0.197%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+++
???
Excretion
CL0.797
???
T1/20.471
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.969
???
IGC501.795
???
LC50FM5.6
???
LC50DM9.166
???
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 Rule0 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???