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CCc1cc(CO)cc(N)c1CO
CCc1cc(CO)cc(N)c1CO
Optimized 10
CCc1cc(CO)cc(N)c1CN(C)C(CO)CO
C14H24N2O3
MolWeight268.36
TPSA89.95
logP0.11
QED0.53
SAscore2.91
Similarity0.59
CCc1cc(CO)cc(N)c1-n1cc(O)cn1
C12H15N3O2
MolWeight233.27
TPSA84.3
logP1.22
QED0.7
SAscore2.99
Similarity0.49
CCc1cc(CO)ccc1Cc1oc(CO)cc1N
C15H19NO3
MolWeight261.32
TPSA79.62
logP2.0
QED0.77
SAscore2.82
Similarity0.47
CCc1cc(CO)cc(CO)c1Cc1cc(O)ncn1
C15H18N2O3
MolWeight274.32
TPSA86.47
logP1.32
QED0.77
SAscore2.91
Similarity0.44
CCc1cc(CO)cc(N)c1C(=O)C(F)(F)C1CC1
C14H17F2NO2
MolWeight269.29
TPSA63.32
logP2.55
QED0.64
SAscore2.93
Similarity0.44
CCc1cc(CO)cc(N)c1-c1nocc1OC
C13H16N2O3
MolWeight248.28
TPSA81.51
logP1.99
QED0.81
SAscore2.93
Similarity0.44
CCc1cc(CO)cc(Nc2ncns2)c1CN
C12H16N4OS
MolWeight264.35
TPSA84.06
logP1.79
QED0.77
SAscore3.03
Similarity0.43
CCc1cc(CO)cc(N)c1C(O)=Nc1ncccn1
C14H16N4O2
MolWeight272.31
TPSA104.62
logP1.75
QED0.45
SAscore3.0
Similarity0.42
CCc1cc(CO)cc(O)c1C[C@H](O)c1cccs1
C15H18O3S
MolWeight278.37
TPSA60.69
logP2.79
QED0.79
SAscore2.98
Similarity0.42
CCc1cc(CC(=O)NC2=CC=N2)cc(O)c1CO
C14H16N2O3
MolWeight260.29
TPSA81.92
logP1.03
QED0.74
SAscore2.94
Similarity0.4
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)181.23
???
Molecular Refractivity (MR)52.078
???
Volume179
???
Density1.012
???
pKa8.989
???
Check Acidbase
???
nHA3
???
nHD3
???
nRot3
???
nRing1
???
MaxRing6
???
nHet3
???
fChar0
???
nRig6
???
Flexibility0.5
???
Stereo Centers0
???
TPSA66.48
???
logS-1.717
???
logP0.816
???
Medicinal Chemistry
QED0.605
???
SAscore2.51
???
SCscore2.439
???
Fsp30.4
???
NPscore0.702
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.839
???
MDCK Permeability-2.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB28.866%
???
VD0.859
???
BBB Penetration-
???
Fu76.501%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.174
???
T1/20.086
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI--
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors0.315
???
IGC50-0.607
???
LC50FM3.004
???
LC50DM9.513
???
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 Rule5 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 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???