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ClC1CCCC(CCc2ccccc2)C1
ClC1CCCC(CCc2ccccc2)C1
Optimized 10
CC1CCCC(Cl)C(CCc2ccccc2)C1
C16H23Cl
MolWeight250.81
TPSA0.0
logP5.05
QED0.52
SAscore3.02
Similarity0.63
ClC1CCC[C@H](CCc2cccc(-c3ccco3)c2)C1
C18H21ClO
MolWeight288.82
TPSA13.14
logP5.68
QED0.66
SAscore2.98
Similarity0.58
O=C(O)C1CCCC(CCCCCCc2ccccc2)C1
C19H28O2
MolWeight288.43
TPSA37.3
logP5.07
QED0.68
SAscore2.57
Similarity0.52
NC1CCCC(CCc2ccccc2)C1C1CCC1
C18H27N
MolWeight257.42
TPSA26.02
logP4.16
QED0.86
SAscore3.2
Similarity0.5
OC1=N[C@H](CCCC2CCCC(Cl)C2)c2ccccc21
C17H22ClNO
MolWeight291.82
TPSA32.59
logP5.01
QED0.78
SAscore3.9
Similarity0.5
O=[SH](=O)CCCCC1CCC(CCc2ccccc2)C1
C17H26O2S
MolWeight294.46
TPSA34.14
logP3.82
QED0.58
SAscore3.39
Similarity0.5
ClC1CCCC(Cc2ccccc2-c2ccccc2)C1
C19H21Cl
MolWeight284.83
TPSA0.0
logP5.69
QED0.64
SAscore2.73
Similarity0.49
Cc1cc(=O)nc(C2CCC(CCc3ccccc3)C2)n1C
C19H24N2O
MolWeight296.41
TPSA34.89
logP3.6
QED0.86
SAscore3.09
Similarity0.47
CN1CCCC(Cl)(Cl)C(CCc2ccccc2)C1
C15H21Cl2N
MolWeight286.25
TPSA3.24
logP4.13
QED0.76
SAscore2.97
Similarity0.46
ClC1CCC[C@@H](Cc2ccccc2CN2CCCC2)C1
C18H26ClN
MolWeight291.87
TPSA3.24
logP4.62
QED0.73
SAscore2.92
Similarity0.45
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)222.76
???
Molecular Refractivity (MR)66.362
???
Volume218
???
Density1.022
???
pKa7.854
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot3
???
nRing2
???
MaxRing6
???
nHet1
???
fChar0
???
nRig12
???
Flexibility0.25
???
Stereo Centers2
???
TPSA0.0
???
logS-5.067
???
logP4.417
???
Medicinal Chemistry
QED0.665
???
SAscore2.665
???
SCscore3.232
???
Fsp30.571
???
NPscore0.553
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.881
???
MDCK Permeability1.8e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB97.451%
???
VD13.482
???
BBB Penetration+++
???
Fu16.347%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate+
???
CYP2C9 inhibitor--
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL2.263
???
T1/20.212
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI---
???
AMES Toxicity-
???
FDAMDD-
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors3.12
???
IGC501.815
???
LC50FM5.281
???
LC50DM9.959
???
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 Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule1 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---
???