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CN1C2C(=O)c3ccccc3C1C1=C2C(=O)c2ccccc2C1=O
CN1C2C(=O)c3ccccc3C1C1=C2C(=O)c2ccccc2C1=O
Optimized 10
CN1C2C(=O)c3ccccc3C1C1=C2C(=O)c2ccccc21
C19H13NO2
MolWeight287.09
TPSA37.38
logP2.88
QED0.75
SAscore3.98
Similarity0.87
CN1C2C(=O)c3ccccc3C(=O)C1C1=C2C(=O)c2ccccc2C1=O
C21H13NO4
MolWeight343.08
TPSA71.52
logP2.27
QED0.73
SAscore4.01
Similarity0.81
C=CC=C1C2=C(C(=O)c3ccccc31)C1C(=O)c3ccccc3C2N1C
C23H17NO2
MolWeight339.13
TPSA37.38
logP3.68
QED0.79
SAscore4.36
Similarity0.78
CN1C2C(=O)c3ccccc3C(=O)C1C1=C2C(=O)c2ccccc2C1C(=O)O
C22H15NO5
MolWeight373.1
TPSA91.75
logP1.95
QED0.82
SAscore4.45
Similarity0.66
CN1C2C(=O)c3ccccc3C(=O)C1C1=C2c2ccccc21
C19H13NO2
MolWeight287.09
TPSA37.38
logP2.42
QED0.75
SAscore4.05
Similarity0.66
CN1C(c2ccccc2)C2=C(C(=O)c3ccccc3C2=O)C2c3ccccc3C(=O)C21
C27H19NO3
MolWeight405.14
TPSA54.45
logP4.18
QED0.6
SAscore3.55
Similarity0.64
CN1C2=CC3=C(C(=O)c4ccccc4C3=O)C1C(=O)c1ccccc12
C21H13NO3
MolWeight327.09
TPSA54.45
logP3.04
QED0.75
SAscore3.85
Similarity0.64
CN1C2=C(c3ccccc3C2=O)C2c3ccccc3C(=O)C21
C19H13NO2
MolWeight287.09
TPSA37.38
logP2.99
QED0.75
SAscore3.4
Similarity0.62
CN1C2C(=O)c3ccccc3C1c1ccccc(=O)c12
C17H13NO2
MolWeight263.09
TPSA37.38
logP2.22
QED0.73
SAscore3.98
Similarity0.6
CNC12C(=O)c3ccccc3C1C1=C2C(=O)c2ccccc2C1=O
C20H13NO3
MolWeight315.09
TPSA63.24
logP2.39
QED0.88
SAscore3.55
Similarity0.6
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)315.33
???
Molecular Refractivity (MR)87.194
???
Volume269
???
Density1.172
???
pKa6.124
???
Check Acidbase
???
nHA4
???
nHD0
???
nRot0
???
nRing5
???
MaxRing19
???
nHet4
???
fChar0
???
nRig27
???
Flexibility0.0
???
Stereo Centers2
???
TPSA54.45
???
logS-3.638
???
logP2.614
???
Medicinal Chemistry
QED0.75
???
SAscore3.972
???
SCscore2.802
???
Fsp30.15
???
NPscore0.214
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS1 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.254
???
MDCK Permeability1.1e-05
???
Pgp-inhibitor++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB79.731%
???
VD2.604
???
BBB Penetration-
???
Fu16.645%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor-
???
CYP3A4 substrate+
???
Excretion
CL1.034
???
T1/20.079
???
Toxicity
hERG Blockers--
???
H-HT-
???
DILI---
???
AMES Toxicity+++
???
FDAMDD+++
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors0.896
???
IGC501.234
???
LC50FM5.618
???
LC50DM9.636
???
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 Rule2 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule5 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???