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CCCNCCCNCCCNCC
CCCNCCCNCCCNCC
Optimized 10
CCCNCCCN1CCCCC1CCCNCCCNCC
C19H42N4
MolWeight326.34
TPSA39.33
logP2.96
QED0.4
SAscore2.85
Similarity0.57
CCCNCCCNCCCN1CCCN(CCCNCC)CC1=O
C19H41N5O
MolWeight355.33
TPSA59.64
logP0.66
QED0.38
SAscore2.47
Similarity0.53
CCCNCCCNC1CCN2CCCC2C1CCCCNCCCNCC
C23H49N5
MolWeight395.4
TPSA51.36
logP2.75
QED0.29
SAscore3.67
Similarity0.49
CCCCN1CCC[C@@H]1CNCCCNCCC
C15H33N3
MolWeight255.27
TPSA27.3
logP2.47
QED0.55
SAscore2.67
Similarity0.46
CCCNCCCNCCCNC(=O)C1SCCCN1CCCNCCC
C20H43N5OS
MolWeight401.32
TPSA68.43
logP1.61
QED0.28
SAscore3.21
Similarity0.46
CCCCNCCCNCCCNc1nnc(CCC)n1CCCNCCC
C21H45N7
MolWeight395.37
TPSA78.83
logP2.89
QED0.25
SAscore2.7
Similarity0.44
CCCNCCCNC(=O)N1CCCN(CCCNCC)C[C@@H]1CNCC
C20H44N6O
MolWeight384.36
TPSA71.67
logP1.23
QED0.34
SAscore3.04
Similarity0.43
CCCNCCCNC(C)=NCCCN1CCCCN1CCCNCC
C20H44N6
MolWeight368.36
TPSA54.93
logP2.18
QED0.23
SAscore3.17
Similarity0.42
CCCCNCC1NCCCC1=NCCCNCCC
C16H34N4
MolWeight282.28
TPSA48.45
logP2.68
QED0.51
SAscore3.39
Similarity0.4
CCCCCNCCCN1CCCNCCC(NCCCNCCC)CC1
C22H49N5
MolWeight383.4
TPSA51.36
logP3.01
QED0.33
SAscore3.26
Similarity0.4
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)201.36
???
Molecular Refractivity (MR)63.808
???
Volume233
???
Density0.864
???
pKa10.046
???
Check Acidbase
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nHA3
???
nHD3
???
nRot11
???
nRing0
???
MaxRing0
???
nHet3
???
fChar0
???
nRig0
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Flexibility???
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Stereo Centers0
???
TPSA36.09
???
logS-0.132
???
logP0.965
???
Medicinal Chemistry
QED0.436
???
SAscore2.14
???
SCscore3.031
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Fsp31.0
???
NPscore-0.133
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
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GSK RuleAccepted
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Golden TriangleAccepted
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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 Permeability0.713
???
MDCK Permeability-1.9e-05
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Pgp-inhibitor---
???
Pgp-substrate++
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HIA+++
???
F20%+++
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F30%+++
???
Distribution
PPB30.750%
???
VD2.659
???
BBB Penetration+
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Fu76.818%
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Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
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Excretion
CL1.034
???
T1/20.017
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
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Skin Sensitization++
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Carcinogencity--
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Eye Corrosion+++
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Eye Irritation+
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Environmental Toxicity
Bioconcentration Factors0.596
???
IGC500.453
???
LC50FM3.805
???
LC50DM9.372
???
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)
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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 Rule1 alert(s)
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Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???