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CC(=O)Oc1ccc(N)cc1
CC(=O)Oc1ccc(N)cc1
Optimized 10
CC(=O)NC(=O)Oc1ccc(N)cc1
C9H10N2O3
MolWeight194.19
TPSA81.42
logP0.9
QED0.65
SAscore2.0
Similarity0.66
CC(=O)Oc1ccc(OC(=O)Oc2ccc(N)cc2)cc1
C15H13NO5
MolWeight287.27
TPSA87.85
logP2.77
QED0.4
SAscore1.94
Similarity0.51
CC(=O)Oc1ccc(N)cc1CCOc1ccc(N)cc1
C16H18N2O3
MolWeight286.33
TPSA87.57
logP2.4
QED0.5
SAscore2.05
Similarity0.46
CC(=O)Oc1ccc(N2CCCCC2=O)cc1
C13H15NO3
MolWeight233.27
TPSA46.61
logP2.13
QED0.58
SAscore1.82
Similarity0.44
CC(=O)Oc1ccc(-c2ccccc2O)cc1
C14H12O3
MolWeight228.25
TPSA46.53
logP2.98
QED0.64
SAscore1.64
Similarity0.44
CC(=O)Oc1ccc(N2CCCC(C)C2CN)cc1
C15H22N2O2
MolWeight262.35
TPSA55.56
logP2.18
QED0.67
SAscore2.96
Similarity0.43
CC(=O)Oc1ccc(C(O)c2ccccc2)cc1
C15H14O3
MolWeight242.27
TPSA46.53
logP2.69
QED0.67
SAscore2.12
Similarity0.42
CC(=O)Oc1ccc(C)cc1OC(=O)c1ccc(N)cc1
C16H15NO4
MolWeight285.3
TPSA78.62
logP2.72
QED0.53
SAscore1.86
Similarity0.4
CC(=O)c1cccnc1OC(=O)c1ccc(N)cc1
C14H12N2O3
MolWeight256.26
TPSA82.28
logP2.09
QED0.52
SAscore2.06
Similarity0.38
CC(=O)Oc1ccc(N)cc1[C@@H]1C[C@H]1C(=O)O
C12H13NO4
MolWeight235.24
TPSA89.62
logP1.38
QED0.47
SAscore3.02
Similarity0.36
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)151.17
???
Molecular Refractivity (MR)42.163
???
Volume141
???
Density1.072
???
pKa7.963
???
Check Acidbase
???
nHA3
???
nHD1
???
nRot1
???
nRing1
???
MaxRing6
???
nHet3
???
fChar0
???
nRig7
???
Flexibility0.143
???
Stereo Centers0
???
TPSA52.32
???
logS-1.871
???
logP1.194
???
Medicinal Chemistry
QED0.372
???
SAscore1.634
???
SCscore1.583
???
Fsp30.125
???
NPscore0.164
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS1 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.215
???
MDCK Permeability-2.7e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB35.005%
???
VD1.04
???
BBB Penetration-
???
Fu73.862%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL1.395
???
T1/20.017
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion+
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.799
???
IGC50-0.12
???
LC50FM3.502
???
LC50DM8.913
???
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 Rule4 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---
???