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c1ccc(CC2CCCCC2=C2CCCCC2)cc1
c1ccc(CC2CCCCC2=C2CCCCC2)cc1
Optimized 10
C=Cc1cccc(CC2CCCCC2=C2CCCCC2)c1
C21H28
MolWeight280.45
TPSA0.0
logP6.32
QED0.57
SAscore3.09
Similarity0.7
O=C(CC1CCCCC1=C1CCCC1)NCc1ccccc1
C20H27NO
MolWeight297.44
TPSA29.1
logP4.75
QED0.8
SAscore2.75
Similarity0.69
C(=C1CCCCC[C@H]1Cc1ccccc1)N1CCCC1
C19H27N
MolWeight269.43
TPSA3.24
logP4.79
QED0.71
SAscore2.9
Similarity0.6
c1ccc(CC2CCCC3N=C4CCCCCC4=C23)cc1
C20H25N
MolWeight279.43
TPSA12.36
logP5.11
QED0.71
SAscore3.46
Similarity0.58
O=C1CCCCCC1=C1CCCCC1c1ccccc1
C19H24O
MolWeight268.4
TPSA17.07
logP5.17
QED0.51
SAscore2.82
Similarity0.57
O=C1CCCCC1CC=C1CCCCC1Cc1ccccc1
C21H28O
MolWeight296.45
TPSA17.07
logP5.5
QED0.67
SAscore3.25
Similarity0.56
O=S1(=O)C=CC(=C2CCCCC2Cc2ccccc2)CC1
C18H22O2S
MolWeight302.44
TPSA34.14
logP4.05
QED0.83
SAscore3.41
Similarity0.55
O=C1NCCCCC1=C1CCCC(Cc2ccccc2)CC1
C20H27NO
MolWeight297.44
TPSA29.1
logP4.41
QED0.64
SAscore2.9
Similarity0.53
O=C1CCCCCN1C1CCCC(=CCc2ccccc2)CC1
C21H29NO
MolWeight311.47
TPSA20.31
logP4.89
QED0.57
SAscore2.86
Similarity0.47
C1CCC(NCC2CCCCC3=C2CCCC3)CC1
C18H31N
MolWeight261.45
TPSA12.03
logP4.97
QED0.71
SAscore3.06
Similarity0.46
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)254.42
???
Molecular Refractivity (MR)82.215
???
Volume270
???
Density0.942
???
pKa7.544
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot2
???
nRing3
???
MaxRing6
???
nHet0
???
fChar0
???
nRig19
???
Flexibility0.105
???
Stereo Centers1
???
TPSA0.0
???
logS-6.405
???
logP5.68
???
Medicinal Chemistry
QED0.596
???
SAscore2.732
???
SCscore2.988
???
Fsp30.579
???
NPscore0.429
???
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 Permeability1.99
???
MDCK Permeability1.3e-05
???
Pgp-inhibitor++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB89.048%
???
VD13.428
???
BBB Penetration+
???
Fu11.386%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor-
???
CYP2C9 substrate++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate--
???
Excretion
CL2.173
???
T1/20.33
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors2.766
???
IGC502.226
???
LC50FM6.451
???
LC50DM9.904
???
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---
???