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CC
CC
Optimized 10
CCCCCCCCCCCCNC
C13H29N
MolWeight199.23
TPSA12.03
logP5.33
QED0.49
SAscore1.74
Similarity0.05
CCCCCCCCCCCCCCCCCCCCCNC(C)=O
C23H47NO
MolWeight353.37
TPSA29.1
logP9.47
QED0.22
SAscore1.77
Similarity0.03
CCCCCCCCCCCCCCCCCCCCCCNCCC
C25H53N
MolWeight367.42
TPSA12.03
logP10.13
QED0.18
SAscore1.65
Similarity0.03
CCCCCCCCCCCC(=O)O
C12H24O2
MolWeight200.18
TPSA37.3
logP4.78
QED0.54
SAscore1.58
Similarity0.02
CCCCCCCCCCCCCCCCCCCCCCCCNC(C)=O
C26H53NO
MolWeight395.41
TPSA29.1
logP9.86
QED0.17
SAscore1.78
Similarity0.02
CCCCCCCCCCCCCCCCO
C16H34O
MolWeight242.26
TPSA20.23
logP6.95
QED0.4
SAscore1.54
Similarity0.02
CCCCCCCCCCCCCCC1CC1
C17H34
MolWeight238.27
TPSA0.0
logP7.88
QED0.32
SAscore1.75
Similarity0.02
CCCCCCCCCCCCCCCCC1N=C1N
C18H36N2
MolWeight280.29
TPSA38.38
logP7.06
QED0.39
SAscore2.72
Similarity0.02
CCCCCCCCCCCCCCCCCCCCCCCn1cccn1
C26H50N2
MolWeight390.4
TPSA17.82
logP9.9
QED0.18
SAscore2.04
Similarity0.01
CCCCCCCCCCCCCCCCCCCCCCCCCn1cccn1
C28H54N2
MolWeight418.43
TPSA17.82
logP10.13
QED0.15
SAscore2.04
Similarity0.01
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)30.07
???
Molecular Refractivity (MR)11.348
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Volume45
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Density0.668
???
pKa10.03
???
Check Acidbase
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nHA0
???
nHD0
???
nRot0
???
nRing0
???
MaxRing0
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nHet0
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fChar0
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nRig0
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Flexibility???
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Stereo Centers0
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TPSA0.0
???
logS-2.582
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logP1.026
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Medicinal Chemistry
QED0.373
???
SAscore2.748
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SCscore1.445
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Fsp31.0
???
NPscore0.025
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Lipinski RuleAccepted
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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 Permeability1.222
???
MDCK Permeability-4.8e-05
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Pgp-inhibitor---
???
Pgp-substrate+++
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HIA++
???
F20%+++
???
F30%+++
???
Distribution
PPB5.421%
???
VD1.249
???
BBB Penetration++
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Fu73.793%
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Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
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CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
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CYP3A4 substrate-
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Excretion
CL1.489
???
T1/20.614
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Toxicity
hERG Blockers---
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H-HT--
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DILI+++
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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-
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Environmental Toxicity
Bioconcentration Factors0.81
???
IGC50-1.708
???
LC50FM3.013
???
LC50DM8.763
???
Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
???
NR-AhR---
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NR-Aromatase---
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NR-ER---
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NR-ER-LBD---
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NR-PPAR-gamma---
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SR-ARE---
???
SR-ATAD5---
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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---
???