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C1CC2CC3CCCC34CCCC24C1
C1CC2CC3CCCC34CCCC24C1
Optimized 10
O=C1CC2CC3CCCC34CCCC24CN1CBr
C15H22BrNO
MolWeight312.25
TPSA20.31
logP3.55
QED0.54
SAscore5.33
Similarity0.54
O=C(O)C1CCCC12CCCC21CCCC2CCC21
C17H26O2
MolWeight262.39
TPSA37.3
logP4.24
QED0.77
SAscore4.96
Similarity0.49
CCC(=O)N1CC2CCC3CCCC34CCCC24C1
C17H27NO
MolWeight261.41
TPSA20.31
logP3.6
QED0.71
SAscore4.87
Similarity0.49
CCC1CCCC2C3CCCC34CCCC24CCC1
C19H32
MolWeight260.46
TPSA0.0
logP5.95
QED0.55
SAscore5.19
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
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
COC(=O)[C@@]12CCC[C@H]1CCCC21CCCCCC1
C17H28O2
MolWeight264.41
TPSA26.3
logP4.47
QED0.65
SAscore4.03
Similarity0.39
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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
???
fChar0
???
nRig17
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Flexibility0.0
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Stereo Centers4
???
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
???
Fsp31.0
???
NPscore1.689
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
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ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability2.184
???
MDCK Permeability-3.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
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---
???
Excretion
CL2.699
???
T1/20.09
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI---
???
AMES Toxicity---
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FDAMDD+++
???
Skin Sensitization++
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Carcinogencity+
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Eye Corrosion++
???
Eye Irritation+++
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Environmental Toxicity
Bioconcentration Factors3.011
???
IGC501.556
???
LC50FM4.969
???
LC50DM8.816
???
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)
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NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
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SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???