BackBack |Pangu Molecule Optimizer
c1ccc(-c2ccccc2-c2ccccc2)cc1
c1ccc(-c2ccccc2-c2ccccc2)cc1
Optimized 10
c1ccc(-c2ccccc2-c2ccccc2-c2cccnc2)cc1
C23H17N
MolWeight307.14
TPSA12.89
logP6.2
QED0.45
SAscore1.6
Similarity0.68
c1ccc(-c2ccccc2-c2cccc3ccccc23)cc1
C22H16
MolWeight280.13
TPSA0.0
logP6.82
QED0.41
SAscore1.45
Similarity0.67
c1ccc(-c2ccccc2-c2cccn2-c2ccccc2)cc1
C22H17N
MolWeight295.14
TPSA4.93
logP6.44
QED0.45
SAscore1.8
Similarity0.66
NCc1ccccc1-c1cccc(-c2ccccc2-c2ccccc2)c1
C25H21N
MolWeight335.17
TPSA26.02
logP6.34
QED0.48
SAscore1.72
Similarity0.66
c1ccc(COc2cccc(-c3ccccc3-c3ccccc3)c2)cc1
C25H20O
MolWeight336.15
TPSA9.23
logP6.93
QED0.4
SAscore1.56
Similarity0.65
C=CC=C(c1ccccc1)c1ccccc1-c1ccccc1
C22H18
MolWeight282.14
TPSA0.0
logP6.4
QED0.52
SAscore1.99
Similarity0.63
c1ccc(-c2ccccc2-c2ccc[nH][nH]c3ccccc23)cc1
C22H18N2
MolWeight310.15
TPSA31.58
logP6.31
QED0.46
SAscore2.16
Similarity0.62
c1ccc(-c2ccccc2-c2ccccc2-c2ccccn2)cc1
C23H17N
MolWeight307.14
TPSA12.89
logP6.39
QED0.45
SAscore1.64
Similarity0.62
c1ccc(-c2ccccc2-c2cccnn2)cc1
C16H12N2
MolWeight232.1
TPSA25.78
logP3.68
QED0.67
SAscore1.75
Similarity0.61
c1ccc(-c2ccc(-c3cccc(-c4ccccc4-c4ccccc4)c3)[nH]2)cc1
C28H21N
MolWeight371.17
TPSA15.79
logP7.58
QED0.33
SAscore1.82
Similarity0.6
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)230.11
???
Molecular Refractivity (MR)77.31
???
Volume270.49
???
Density0.85
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot2
???
nRing3
???
MaxRing6
???
nHet0
???
fChar0
???
nRig18
???
Flexibility0.11
???
Stereo Centers0
???
TPSA0.0
???
logS-5.234
???
logP5.648
???
Medicinal Chemistry
QED0.58
???
SAscore1.0
???
SCscore2.213
???
Fsp30.0
???
NPscore-0.07
???
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 Permeability2.047
???
MDCK Permeability0.0
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA+++
???
F20%+++
???
F30%++
???
Distribution
PPB95.846%
???
VD1.844
???
BBB Penetration+++
???
Fu4.668%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL9.557
???
T1/20.028
???
Toxicity
hERG Blockers---
???
H-HT--
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors3.133
???
IGC501.975
???
LC50FM6.106
???
LC50DM6.397
???
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 Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???