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C=CCCCC
C=CCCCC
Optimized 10
C=CCCCNC(=O)CCCC
C10H19NO
MolWeight169.27
TPSA29.1
logP2.26
QED0.46
SAscore1.99
Similarity0.44
C=CCCCN(C)C(=O)NCCCC
C11H22N2O
MolWeight198.31
TPSA32.34
logP2.39
QED0.49
SAscore2.29
Similarity0.38
C=CCCCC(C)CC(=O)O
C9H16O2
MolWeight156.22
TPSA37.3
logP2.45
QED0.47
SAscore2.76
Similarity0.36
C=CCCCCOC(O)C1CC1
C10H18O2
MolWeight170.25
TPSA29.46
logP2.09
QED0.36
SAscore3.22
Similarity0.29
C=CCCCCCCOC=C1C=C1C
C13H20O
MolWeight192.3
TPSA9.23
logP3.98
QED0.32
SAscore3.01
Similarity0.28
C=CCCCc1ccccc1S(=O)(=O)NCCCC
C15H23NO2S
MolWeight281.42
TPSA46.17
logP3.27
QED0.56
SAscore2.15
Similarity0.28
C=CCCCC(=O)CC=CCC1CC1C
C14H22O
MolWeight206.33
TPSA17.07
logP3.9
QED0.43
SAscore3.68
Similarity0.27
C=CCCCN1CCC(OC)CC1C=C
C13H23NO
MolWeight209.33
TPSA12.47
logP2.62
QED0.49
SAscore3.76
Similarity0.26
C=CCCCc1ccccc1C(=O)O
C12H14O2
MolWeight190.24
TPSA37.3
logP2.89
QED0.57
SAscore1.91
Similarity0.25
C=CCCCC=CC1CCCCNC1=O
C13H21NO
MolWeight207.32
TPSA29.1
logP2.81
QED0.55
SAscore3.46
Similarity0.23
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)84.16
???
Molecular Refractivity (MR)29.722
???
Volume106
???
Density0.794
???
pKa9.565
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot3
???
nRing0
???
MaxRing0
???
nHet0
???
fChar0
???
nRig1
???
Flexibility3.0
???
Stereo Centers0
???
TPSA0.0
???
logS-3.212
???
logP2.363
???
Medicinal Chemistry
QED0.364
???
SAscore2.084
???
SCscore1.384
???
Fsp30.667
???
NPscore1.397
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.643
???
MDCK Permeability-3.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB44.252%
???
VD2.388
???
BBB Penetration+++
???
Fu54.789%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL2.039
???
T1/20.04
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.498
???
IGC500.279
???
LC50FM4.299
???
LC50DM9.46
???
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---
???