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C=CC(c1ccccc1)c1ccccc1-c1ccccc1
C=CC(c1ccccc1)c1ccccc1-c1ccccc1
Optimized 10
C=CC(c1ccccc1)c1ccccc1Oc1ccccc1
C21H18O
MolWeight286.37
TPSA9.23
logP5.8
QED0.54
SAscore2.42
Similarity0.74
C=CC(c1ccccc1-c1ccccc1)c1cccc2ccccc12
C25H20
MolWeight320.44
TPSA0.0
logP6.83
QED0.36
SAscore2.52
Similarity0.7
COC(c1ccccc1)C(C)c1ccccc1-c1ccccc1
C22H22O
MolWeight302.42
TPSA9.23
logP5.84
QED0.57
SAscore2.66
Similarity0.7
C=CC(c1ccccc1)C(O)Cc1ccccc1-c1ccccc1
C23H22O
MolWeight314.43
TPSA20.23
logP5.23
QED0.62
SAscore2.81
Similarity0.69
C=CC(c1ccccc1)c1ccccc1C(=O)Nc1ccccc1
C22H19NO
MolWeight313.4
TPSA29.1
logP5.26
QED0.64
SAscore2.41
Similarity0.69
C=CC(c1ccccc1)c1ccccc1N1Cc2ccccc2C1=O
C23H19NO
MolWeight325.41
TPSA20.31
logP5.17
QED0.61
SAscore2.75
Similarity0.65
C=CC(c1ccccc1)c1ccccc1-c1ccccc1[C@@H]1CCCO1
C25H24O
MolWeight340.47
TPSA9.23
logP6.52
QED0.48
SAscore3.07
Similarity0.64
CCC(C(=O)Nc1ccccc1-c1ccccc1)c1ccccc1
C22H21NO
MolWeight315.42
TPSA29.1
logP5.49
QED0.66
SAscore2.1
Similarity0.61
C=CC(C)c1ccccc1C(Sc1ccccc1)c1ccccc1
C23H22S
MolWeight330.5
TPSA0.0
logP6.86
QED0.35
SAscore3.02
Similarity0.61
C=CC(c1ccccc1)c1ccccc1-c1ncccc1C(=O)O
C21H17NO2
MolWeight315.37
TPSA50.19
logP4.76
QED0.69
SAscore2.75
Similarity0.6
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)270.38
???
Molecular Refractivity (MR)90.36
???
Volume267
???
Density1.013
???
pKa8.03
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot4
???
nRing3
???
MaxRing6
???
nHet0
???
fChar0
???
nRig19
???
Flexibility0.211
???
Stereo Centers1
???
TPSA0.0
???
logS-6.48
???
logP5.672
???
Medicinal Chemistry
QED0.536
???
SAscore2.365
???
SCscore2.673
???
Fsp30.048
???
NPscore0.331
???
Lipinski RuleRejected
???
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 Permeability1.916
???
MDCK Permeability2.1e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB95.742%
???
VD11.885
???
BBB Penetration+
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate--
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor-
???
CYP3A4 substrate+
???
Excretion
CL1.628
???
T1/20.034
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization++
???
Carcinogencity-
???
Eye Corrosion-
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.614
???
IGC502.241
???
LC50FM6.659
???
LC50DM9.75
???
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 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???