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CCn1cc(C(=O)O)c(=O)c2ccc(-c3ccncc3)cc21
CCn1cc(C(=O)O)c(=O)c2ccc(-c3ccncc3)cc21
Optimized 10
CCn1cc(C(=O)O)c(=O)c2ccc(C(O)c3ccncc3)cc21
C18H16N2O4
MolWeight324.11
TPSA92.42
logP0.58
QED0.77
SAscore2.81
Similarity0.72
CCn1cc(C(=O)O)c(=O)c2ccc(-c3ccc4ccncc4c3)cc21
C21H16N2O3
MolWeight344.12
TPSA72.19
logP2.86
QED0.61
SAscore2.27
Similarity0.7
CCn1ccccc2cc(-c3ccncc3)ccc2c(=O)c(C(=O)O)c1
C21H18N2O3
MolWeight346.13
TPSA72.19
logP2.93
QED0.78
SAscore2.68
Similarity0.66
CCn1cc(C(=O)O)c(=O)c2ccc(-c3cc(=O)nccn3)cc21
C17H13N3O4
MolWeight323.09
TPSA102.15
logP0.1
QED0.78
SAscore2.52
Similarity0.63
CCn1cc(C(=O)O)c(=O)c(F)c1C=Cc1ccc(-c2ccncc2)cc1
C21H17FN2O3
MolWeight364.12
TPSA72.19
logP3.24
QED0.74
SAscore2.6
Similarity0.6
CCn1cc(C(=O)O)c(=O)c2ccc(-c3cc[n+](C)cc3C)cc21
C19H19N2O3+
MolWeight323.14
TPSA63.18
logP1.83
QED0.75
SAscore2.69
Similarity0.6
CCn1cc(C(=O)O)c(=O)c2ccc(CN3N[C@@H](c4ccncc4)CC3=O)cc21
C21H20N4O4
MolWeight392.15
TPSA104.53
logP0.82
QED0.69
SAscore3.31
Similarity0.6
CCn1cc(C(=O)O)c(=O)c2ccc(-c3ccncc3)c(=O)n21
C16H13N3O4
MolWeight311.09
TPSA93.67
logP0.64
QED0.79
SAscore2.86
Similarity0.57
CCn1cc(C(=O)O)c(=O)c2ccc(C3=CCOCC3)cc21
C17H17NO4
MolWeight299.12
TPSA68.53
logP1.9
QED0.95
SAscore2.62
Similarity0.57
CCN1C=C(C(=O)O)C(=O)c2ccc(-c3ccncc3)cc2C1C(=O)O
C19H16N2O5
MolWeight352.11
TPSA107.8
logP1.62
QED0.81
SAscore3.24
Similarity0.52
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)294.31
???
Molecular Refractivity (MR)84.072
???
Volume258
???
Density1.141
???
pKa4.844
???
Check Acidacid
???
nHA4
???
nHD1
???
nRot3
???
nRing3
???
MaxRing10
???
nHet5
???
fChar0
???
nRig19
???
Flexibility0.158
???
Stereo Centers0
???
TPSA72.19
???
logS-4.608
???
logP2.782
???
Medicinal Chemistry
QED0.806
???
SAscore2.13
???
SCscore4.113
???
Fsp30.118
???
NPscore-0.663
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.191
???
MDCK Permeability3.0e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB72.306%
???
VD0.396
???
BBB Penetration---
???
Fu40.858%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate--
???
CYP3A4 inhibitor--
???
CYP3A4 substrate---
???
Excretion
CL0.87
???
T1/20.123
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+++
???
AMES Toxicity+
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.903
???
IGC501.001
???
LC50FM4.697
???
LC50DM8.487
???
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 Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???