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C1CC2CC3CCCC34CCCC24C1
C1CC2CC3CCCC34CCCC24C1
Optimized 10
CCC(=O)N1CC2CCC3CCCC34CCCC24C1
C17H27NO
MolWeight261.41
TPSA20.31
logP3.6
QED0.71
SAscore4.87
Similarity0.49
C[C@@H]1CCCC12CCCC21CCCC2CCCCC21
C19H32
MolWeight260.46
TPSA0.0
logP5.95
QED0.5
SAscore4.82
Similarity0.48
C1=CC23C=CCC4CCCC42C2(CCCC2C1)CCC3
C20H28
MolWeight268.44
TPSA0.0
logP5.65
QED0.5
SAscore6.33
Similarity0.48
C1CCC23CCCC4CCCC2(CCCC3C1)C4
C18H30
MolWeight246.44
TPSA0.0
logP5.71
QED0.51
SAscore5.44
Similarity0.48
C1=C2CCCC3CCCC23C23CCCC2CC(C1)C3
C19H28
MolWeight256.43
TPSA0.0
logP5.48
QED0.5
SAscore5.89
Similarity0.46
CC12CCCC1CC1CCCC13CCCC3S2(=O)=O
C16H26O2S
MolWeight282.45
TPSA34.14
logP3.7
QED0.68
SAscore5.2
Similarity0.45
CC1CC2CCC3(CCCC4CCCC43CCCC2C)C1
C21H36
MolWeight288.52
TPSA0.0
logP6.59
QED0.47
SAscore6.22
Similarity0.45
CCC1CCC2CCCC23CCCC32CCCN2C1
C18H31N
MolWeight261.45
TPSA3.24
logP4.61
QED0.67
SAscore4.93
Similarity0.44
C1CCC23CCCC4(CCCC45CCCN5)C(CC2C1)C3
C20H33N
MolWeight287.49
TPSA12.03
logP5.05
QED0.66
SAscore6.16
Similarity0.42
C1CCCC2(CC3CCCC34CCC4)CCCC2CC1
C20H34
MolWeight274.49
TPSA0.0
logP6.49
QED0.54
SAscore4.31
Similarity0.4
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)190.33
???
Molecular Refractivity (MR)58.016
???
Volume200
???
Density0.952
???
pKa7.409
???
Check Acidbase
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nHA0
???
nHD0
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nRot0
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nRing4
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MaxRing14
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nHet0
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fChar0
???
nRig17
???
Flexibility0.0
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Stereo Centers4
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TPSA0.0
???
logS-5.11
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logP4.147
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Medicinal Chemistry
QED0.538
???
SAscore4.93
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SCscore2.694
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Fsp31.0
???
NPscore1.689
???
Lipinski RuleAccepted
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Pfizer RuleRejected
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GSK RuleRejected
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Golden TriangleRejected
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PAINS0 alert(s)
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ALARM NMR Rule0 alert(s)
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BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability2.184
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MDCK Permeability-3.4e-05
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Pgp-inhibitor---
???
Pgp-substrate---
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HIA+++
???
F20%+++
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F30%+++
???
Distribution
PPB99.806%
???
VD5.991
???
BBB Penetration++
???
Fu20.755%
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Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
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Excretion
CL2.699
???
T1/20.09
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI---
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AMES Toxicity---
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FDAMDD+++
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Skin Sensitization++
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Carcinogencity+
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Eye Corrosion++
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Eye Irritation+++
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Environmental Toxicity
Bioconcentration Factors3.011
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IGC501.556
???
LC50FM4.969
???
LC50DM8.816
???
Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
???
NR-AhR---
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NR-Aromatase---
???
NR-ER---
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NR-ER-LBD---
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NR-PPAR-gamma---
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SR-ARE---
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SR-ATAD5---
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SR-HSE---
???
SR-MMP---
???
SR-p53---
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
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Genotoxic Carcinogenicity Rule0 alert(s)
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NonGenotoxic Carcinogenicity Rule0 alert(s)
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Skin Sensitization Rule0 alert(s)
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Aquatic Toxicity Rule0 alert(s)
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NonBiodegradable Rule0 alert(s)
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SureChEMBL Rule0 alert(s)
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FAF-Drugs4 Rule0 alert(s)
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Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???