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CC1CCCCC(CCCCC2CC2)C1
CC1CCCCC(CCCCC2CC2)C1
Optimized 10
CC1CCCC(CCCCC2CCNCC2)C1
C16H31N
MolWeight237.43
TPSA12.03
logP4.37
QED0.7
SAscore3.0
Similarity0.72
CC1CCCCC(CCCCC(=O)NCCCC2CC2)C1
C19H35NO
MolWeight293.5
TPSA29.1
logP5.07
QED0.47
SAscore2.82
Similarity0.69
CC1CCCCC(CCCCC2CC2)SC1
C15H28S
MolWeight240.46
TPSA0.0
logP5.27
QED0.59
SAscore3.36
Similarity0.68
CC1CCCCC(CCCCC2CC2)CCCN1
C17H33N
MolWeight251.46
TPSA12.03
logP4.91
QED0.69
SAscore3.36
Similarity0.64
CC1CCC(CCCCC2CCCCC2)C(C)C1
C18H34
MolWeight250.47
TPSA0.0
logP6.2
QED0.51
SAscore3.13
Similarity0.64
CC1CCCCC(CCCCC2CCN3CCC2C3)C1
C19H35N
MolWeight277.5
TPSA3.24
logP5.11
QED0.5
SAscore4.39
Similarity0.62
CC1CCCC(CCCC2CC2)CC(CCCCC2CC2)C1
C22H40
MolWeight304.56
TPSA0.0
logP7.37
QED0.39
SAscore3.29
Similarity0.61
CC1CCCCC(CCCC[C@H]2CCCCC(=O)N2)C1
C18H33NO
MolWeight279.47
TPSA29.1
logP4.82
QED0.57
SAscore3.29
Similarity0.6
COC1CCC[C@H](CCCCCCC2CC2)C1
C16H30O
MolWeight238.41
TPSA9.23
logP4.94
QED0.54
SAscore2.87
Similarity0.59
CC1CCCCC(CCCCOC2CCC(O)CC2)C1
C18H34O2
MolWeight282.47
TPSA29.46
logP4.69
QED0.56
SAscore3.05
Similarity0.58
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)208.39
???
Molecular Refractivity (MR)66.931
???
Volume241
???
Density0.865
???
pKa8.557
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot5
???
nRing2
???
MaxRing7
???
nHet0
???
fChar0
???
nRig10
???
Flexibility0.5
???
Stereo Centers2
???
TPSA0.0
???
logS-5.88
???
logP5.173
???
Medicinal Chemistry
QED0.432
???
SAscore2.737
???
SCscore3.691
???
Fsp31.0
???
NPscore0.557
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.975
???
MDCK Permeability-8.6e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB83.442%
???
VD16.859
???
BBB Penetration+++
???
Fu27.517%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL2.254
???
T1/20.015
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization++
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Carcinogencity-
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Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.185
???
IGC501.919
???
LC50FM5.52
???
LC50DM9.383
???
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---
???