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O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1
O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1
Optimized 10
O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)oc1=O
C19H15NO4
MolWeight321.1
TPSA80.4
logP3.23
QED0.78
SAscore2.13
Similarity0.8
O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)c(=O)o1
C19H15NO4
MolWeight321.1
TPSA80.4
logP3.15
QED0.78
SAscore2.08
Similarity0.8
O=C(O)CCc1nc(-c2ccccc2)c(C(=O)c2ccccc2)o1
C19H15NO4
MolWeight321.1
TPSA80.4
logP3.29
QED0.7
SAscore2.12
Similarity0.73
COc1cc(-c2ccccc2)cnc1-c1oc(CCC(=O)O)nc1-c1ccccc1
C24H20N2O4
MolWeight400.14
TPSA85.45
logP4.74
QED0.46
SAscore2.37
Similarity0.7
O=C(O)CCc1nc(-c2ccccc2)c(-c2ccco2)o1
C16H13NO4
MolWeight283.08
TPSA76.47
logP3.17
QED0.77
SAscore2.25
Similarity0.69
CC(OC(=O)c1oc(CCC(=O)O)nc1-c1ccccc1)c1ccccc1
C21H19NO5
MolWeight365.13
TPSA89.63
logP4.08
QED0.63
SAscore2.73
Similarity0.66
O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)[nH]c2ccc(F)cc2o1
C24H19FN2O3
MolWeight402.14
TPSA79.12
logP5.9
QED0.44
SAscore2.24
Similarity0.64
O=C(O)CCC1=NC(c2ccccc2)=C(c2ccccc2)ON1
C18H16N2O3
MolWeight308.12
TPSA70.92
logP2.91
QED0.89
SAscore2.51
Similarity0.64
O=C(O)CCc1nc(-c2ccccc2)c(C2=NO[C@@H](c3ccccc3)CN2C2CC2)o1
C24H23N3O4
MolWeight417.17
TPSA88.16
logP4.1
QED0.62
SAscore3.22
Similarity0.62
O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)n(C2CC2)c1=O
C22H20N2O3
MolWeight360.15
TPSA72.19
logP3.5
QED0.72
SAscore2.25
Similarity0.6
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)293.32
???
Molecular Refractivity (MR)83.332
???
Volume265
???
Density1.107
???
pKa4.266
???
Check Acidacid
???
nHA3
???
nHD1
???
nRot5
???
nRing3
???
MaxRing6
???
nHet4
???
fChar0
???
nRig18
???
Flexibility0.278
???
Stereo Centers0
???
TPSA63.33
???
logS-4.301
???
logP4.026
???
Medicinal Chemistry
QED0.771
???
SAscore1.914
???
SCscore3.113
???
Fsp30.111
???
NPscore-0.328
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.421
???
MDCK Permeability3.9e-05
???
Pgp-inhibitor--
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB98.987%
???
VD1.057
???
BBB Penetration-
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate+
???
CYP2C9 inhibitor-
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL0.975
???
T1/20.325
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.804
???
IGC502.083
???
LC50FM4.854
???
LC50DM9.335
???
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 Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???