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Nc1ccc(C(=O)O)c(O)c1
Nc1ccc(C(=O)O)c(O)c1
Optimized 10
Nc1ccc(C(=O)O)c(O)c1C1=CC=C1
C11H9NO3
MolWeight203.06
TPSA83.55
logP2.34
QED0.64
SAscore2.69
Similarity0.44
Nc1ccc(C(=O)O)c(F)c1Nc1ccc(C(=O)O)c(O)c1
C14H11FN2O5
MolWeight306.07
TPSA132.88
logP1.74
QED0.55
SAscore2.33
Similarity0.4
Nc1ccc(C(=O)O)c(O)c1Oc1ccc(C(=O)O)c(O)c1
C14H11NO7
MolWeight305.05
TPSA150.31
logP1.94
QED0.54
SAscore2.32
Similarity0.4
Nc1ccc(C(=O)O)c(O)c1-n1cccc1O
C11H10N2O4
MolWeight234.06
TPSA108.71
logP1.32
QED0.58
SAscore2.88
Similarity0.39
Nc1ccc(C(=O)O)c(O)c1Oc1ccc(O)[nH]1
C11H10N2O5
MolWeight250.06
TPSA128.8
logP1.18
QED0.52
SAscore3.13
Similarity0.37
Nc1ccc(C(=O)O)c(O)c1Nc1ccc(O)cn1
C12H11N3O4
MolWeight261.07
TPSA128.7
logP1.65
QED0.42
SAscore2.51
Similarity0.35
COC1C2=CC(=CN1c1c(N)ccc(C(=O)O)c1O)C2
C14H14N2O4
MolWeight274.1
TPSA96.02
logP1.44
QED0.73
SAscore4.63
Similarity0.34
Nc1ccc(C(=O)O)c(O)c1OC1C=CC(C(F)F)=C1
C13H11F2NO4
MolWeight283.07
TPSA92.78
logP2.21
QED0.74
SAscore3.92
Similarity0.34
Nc1ccc(C(=O)O)c(O)c1[N-]Cc1ccc(O)cc1
C14H13N2O4-
MolWeight273.09
TPSA117.88
logP2.34
QED0.64
SAscore3.2
Similarity0.33
Nc1ccc(C(=O)O)c(O)c1OCc1ccc(C2CC2)c(O)c1
C17H17NO5
MolWeight315.11
TPSA113.01
logP3.11
QED0.63
SAscore2.41
Similarity0.33
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)153.14
???
Molecular Refractivity (MR)39.478
???
Volume132
???
Density1.16
???
pKa8.055
???
Check Acidacid
???
nHA3
???
nHD3
???
nRot1
???
nRing1
???
MaxRing6
???
nHet4
???
fChar0
???
nRig7
???
Flexibility0.143
???
Stereo Centers0
???
TPSA83.55
???
logS-2.426
???
logP0.673
???
Medicinal Chemistry
QED0.518
???
SAscore1.876
???
SCscore1.5
???
Fsp30.0
???
NPscore0.243
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule1 alert(s)
???
Absorption
Caco-2 Permeability1.023
???
MDCK Permeability-2.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB50.898%
???
VD0.386
???
BBB Penetration---
???
Fu59.818%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.879
???
T1/20.127
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity+
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.146
???
IGC50-0.709
???
LC50FM3.129
???
LC50DM8.93
???
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 Rule4 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???