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C1CCC(C2CC2C[F:1])CC1.CC[F:1].c1ccccc1
C1CCC(C2CC2C[F:1])CC1.CC[F:1].c1ccccc1
Optimized 10
CCN1CC(C2CCCCC2)C1CF
C12H22FN
MolWeight199.31
TPSA3.24
logP2.86
QED0.68
SAscore3.63
Similarity0.43
CC[C@H]1C(CC2CCCCC2)=C(CF)C[C@@H]1CCc1ccccc1
C23H33F
MolWeight328.51
TPSA0.0
logP6.9
QED0.48
SAscore3.51
Similarity0.35
CCOOc1ccc2c(c1)C(CF)CC2C1CCCCCC1
C19H27FO2
MolWeight306.42
TPSA18.46
logP5.53
QED0.4
SAscore3.65
Similarity0.35
CCS(=O)(=O)OCCc1ccccc1C1CC1C1CCCC1
C18H26O3S
MolWeight322.47
TPSA43.37
logP3.89
QED0.71
SAscore3.36
Similarity0.34
CCCC1CCCCC1C1CC1Cc1nn(C)cc1-c1ccccc1
C23H32N2
MolWeight336.52
TPSA17.82
logP5.87
QED0.65
SAscore3.71
Similarity0.33
FC(CN(Cc1ccccc1)C1CCCCC1)Oc1ccccc1
C21H26FNO
MolWeight327.44
TPSA12.47
logP5.2
QED0.69
SAscore2.62
Similarity0.32
CCCO[SH](=O)(CC1CCCCC1)c1ccccc1
C16H26O2S
MolWeight282.45
TPSA26.3
logP3.98
QED0.8
SAscore3.51
Similarity0.32
CCCOCC1CC1c1cnc2ccccc2c1C1CCCCC1
C22H29NO
MolWeight323.48
TPSA22.12
logP5.81
QED0.63
SAscore3.24
Similarity0.31
CCOCCC(=O)C1CC1C1CCC(CF)(c2ccccc2)CC1
C21H29FO2
MolWeight332.46
TPSA26.3
logP4.72
QED0.64
SAscore3.63
Similarity0.3
Cc1cc(C(F)(F)NCc2ccccc2)c(C2CCCCC2)[nH]1
C19H24F2N2
MolWeight318.41
TPSA27.82
logP5.21
QED0.73
SAscore2.72
Similarity0.3
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)282.42
???
Molecular Refractivity (MR)82.238
???
Volume178
???
Density1.587
???
pKa7.542
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot2
???
nRing3
???
MaxRing6
???
nHet2
???
fChar0
???
nRig15
???
Flexibility0.133
???
Stereo Centers2
???
TPSA0.0
???
logS-5.337
???
logP5.835
???
Medicinal Chemistry
QED0.639
???
SAscore2.985
???
SCscore3.47
???
Fsp30.667
???
NPscore0.371
???
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 Permeability1.898
???
MDCK Permeability2.0e-05
???
Pgp-inhibitor-
???
Pgp-substrate++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB88.252%
???
VD7.662
???
BBB Penetration+++
???
Fu33.803%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL2.102
???
T1/20.31
???
Toxicity
hERG Blockers-
???
H-HT+
???
DILI++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors2.971
???
IGC501.967
???
LC50FM6.556
???
LC50DM9.605
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???