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C1=CCCCC1
C1=CCCCC1
Optimized 10
C1=CCCCCC=CCCCCC=C1
C14H22
MolWeight190.17
TPSA0.0
logP5.98
QED0.48
SAscore2.97
Similarity0.43
C1=CCCCCC=CCCCC/C=C/CCC1
C17H28
MolWeight232.22
TPSA0.0
logP7.15
QED0.45
SAscore2.76
Similarity0.35
C1=CCCCC/C=C/CCCCC=CCCCC1
C18H30
MolWeight246.23
TPSA0.0
logP7.58
QED0.44
SAscore2.56
Similarity0.33
C1=CCCCC(C2=CCCCC2C2CC2)C=CCCCC1
C21H32
MolWeight284.25
TPSA0.0
logP7.42
QED0.5
SAscore4.24
Similarity0.29
O=C1CCCCC=CCCCCC=CCCCCC=CN1
C19H31NO
MolWeight289.24
TPSA29.1
logP5.78
QED0.59
SAscore3.45
Similarity0.29
NC1C=CCCCCC=CCCCCC=CCCCCC=C1
C21H35N
MolWeight301.28
TPSA26.02
logP7.32
QED0.53
SAscore3.32
Similarity0.28
NCCN1C=CCCCCC=CCCCCC=CCCCC1
C20H36N2
MolWeight304.29
TPSA29.26
logP5.62
QED0.71
SAscore3.47
Similarity0.28
C1=CCCCCC=C2N=N/C2=C/CCCCC=CCCCC1
C20H30N2
MolWeight298.24
TPSA24.72
logP7.66
QED0.43
SAscore3.57
Similarity0.27
C1=CCCCCC=CC2=NC2=CCCCCC=CCCCC1
C21H31N
MolWeight297.25
TPSA12.36
logP7.45
QED0.44
SAscore3.63
Similarity0.27
C=CC1CCCC=CCCCCC=CCCCCC(=O)NCC1
C21H35NO
MolWeight317.27
TPSA29.1
logP5.72
QED0.62
SAscore3.82
Similarity0.27
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)82.15
???
Molecular Refractivity (MR)27.608
???
Volume95
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Density0.865
???
pKa10.474
???
Check Acidbase
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nHA0
???
nHD0
???
nRot0
???
nRing1
???
MaxRing6
???
nHet0
???
fChar0
???
nRig6
???
Flexibility0.0
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Stereo Centers0
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TPSA0.0
???
logS-2.212
???
logP2.117
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Medicinal Chemistry
QED0.393
???
SAscore2.421
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SCscore1.236
???
Fsp30.667
???
NPscore0.685
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
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GSK RuleAccepted
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Golden TriangleRejected
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PAINS0 alert(s)
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ALARM NMR Rule0 alert(s)
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BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability1.919
???
MDCK Permeability-3.7e-05
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Pgp-inhibitor--
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB41.228%
???
VD2.399
???
BBB Penetration++
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Fu52.598%
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Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
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Excretion
CL1.768
???
T1/20.009
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Toxicity
hERG Blockers---
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H-HT+
???
DILI+++
???
AMES Toxicity---
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FDAMDD--
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Skin Sensitization+
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Carcinogencity-
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Eye Corrosion+++
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Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.352
???
IGC500.297
???
LC50FM3.468
???
LC50DM8.95
???
Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
???
NR-AhR---
???
NR-Aromatase---
???
NR-ER---
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NR-ER-LBD---
???
NR-PPAR-gamma---
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SR-ARE---
???
SR-ATAD5---
???
SR-HSE---
???
SR-MMP---
???
SR-p53---
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
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Genotoxic Carcinogenicity Rule0 alert(s)
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NonGenotoxic Carcinogenicity Rule0 alert(s)
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Skin Sensitization Rule0 alert(s)
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Aquatic Toxicity Rule0 alert(s)
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NonBiodegradable Rule0 alert(s)
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SureChEMBL Rule0 alert(s)
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FAF-Drugs4 Rule0 alert(s)
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Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???