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CCC1CCNC1
CCC1CCNC1
Optimized 10
CCC1CCNCCCCNC1
C10H22N2
MolWeight170.3
TPSA24.06
logP1.38
QED0.62
SAscore3.29
Similarity0.57
CCC1CCNC[C@H](CC)CNC1=O
C11H22N2O
MolWeight198.31
TPSA41.13
logP1.15
QED0.7
SAscore3.96
Similarity0.44
CCC1CCNC1CCC1CCNC1
C12H24N2
MolWeight196.34
TPSA24.06
logP1.76
QED0.72
SAscore3.93
Similarity0.42
CCCCC1CNCCOC1
C9H19NO
MolWeight157.26
TPSA21.26
logP1.41
QED0.67
SAscore2.92
Similarity0.37
CCC1CCNCC1CCC(=O)O
C10H19NO2
MolWeight185.27
TPSA49.33
logP1.49
QED0.7
SAscore3.26
Similarity0.37
CCCCC1=C(CC2CCNC2)C=CC1
C14H23N
MolWeight205.34
TPSA12.03
logP3.43
QED0.72
SAscore3.62
Similarity0.36
Cc1ccccc1SC[C@@H]1CCNC1
C12H17NS
MolWeight207.34
TPSA12.03
logP2.7
QED0.77
SAscore2.67
Similarity0.36
CCC1CCN=C(CO)NCCNCC1
C11H23N3O
MolWeight213.32
TPSA56.65
logP0.38
QED0.62
SAscore3.97
Similarity0.34
CCC1CCNCCCC(CC)NCC1
C13H28N2
MolWeight212.38
TPSA24.06
logP2.54
QED0.73
SAscore3.58
Similarity0.34
CCC1CCNC1=O
C6H11NO
MolWeight113.16
TPSA29.1
logP0.53
QED0.53
SAscore3.12
Similarity0.31
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)99.18
???
Molecular Refractivity (MR)31.268
???
Volume114
???
Density0.87
???
pKa10.536
???
Check Acidbase
???
nHA1
???
nHD1
???
nRot1
???
nRing1
???
MaxRing5
???
nHet1
???
fChar0
???
nRig5
???
Flexibility0.2
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Stereo Centers1
???
TPSA12.03
???
logS-0.246
???
logP1.006
???
Medicinal Chemistry
QED0.517
???
SAscore2.841
???
SCscore2.673
???
Fsp31.0
???
NPscore0.238
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
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ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.291
???
MDCK Permeability-3.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB12.922%
???
VD1.683
???
BBB Penetration+++
???
Fu71.815%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.975
???
T1/20.002
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI++
???
AMES Toxicity---
???
FDAMDD---
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Skin Sensitization+
???
Carcinogencity-
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Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.229
???
IGC50-0.862
???
LC50FM2.023
???
LC50DM8.972
???
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 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor-
???
HIV inhibitor---
???