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CC1CCCC(Cl)C1.Cc1ccccc1
CC1CCCC(Cl)C1.Cc1ccccc1
Optimized 10
CC1CCC(N(C=O)c2ccccc2)C1
C13H17NO
MolWeight203.29
TPSA20.31
logP2.84
QED0.69
SAscore3.18
Similarity0.44
CC1CCCC(Cl)C1OC(O)c1ccccc1
C14H19ClO2
MolWeight254.76
TPSA29.46
logP3.49
QED0.66
SAscore3.71
Similarity0.43
Cc1cc(Br)ccc1C1CCCC(C)C1
C14H19Br
MolWeight267.21
TPSA0.0
logP5.05
QED0.67
SAscore2.77
Similarity0.4
CC1CCCC(Cl)C1CCCCCc1ccccc1
C18H27Cl
MolWeight278.87
TPSA0.0
logP5.83
QED0.45
SAscore3.05
Similarity0.39
CC1CCCC(Cl)C1Oc1ccccc1Br
C13H16BrClO
MolWeight303.63
TPSA9.23
logP4.62
QED0.72
SAscore3.4
Similarity0.38
Cc1ccccc1OC(Cl)C1CCCC1Cl
C13H16Cl2O
MolWeight259.18
TPSA9.23
logP4.35
QED0.73
SAscore3.54
Similarity0.38
CC1C[C@@H]2CCC[C@H]2C1Cc1ccccc1Cl
C16H21Cl
MolWeight248.8
TPSA0.0
logP4.96
QED0.69
SAscore3.44
Similarity0.38
CC1CCCC(Cl)C1Cc1ccccc1C(=O)O
C15H19ClO2
MolWeight266.77
TPSA37.3
logP3.97
QED0.84
SAscore3.3
Similarity0.35
Cc1ccccc1CC1CCCSC1Cl
C13H17ClS
MolWeight240.8
TPSA0.0
logP4.25
QED0.7
SAscore3.42
Similarity0.35
CC(C)(C)Cc1ccccc1C(=O)N1CCCC(Cl)C1
C17H24ClNO
MolWeight293.84
TPSA20.31
logP4.12
QED0.75
SAscore2.76
Similarity0.33
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)224.78
???
Molecular Refractivity (MR)68.452
???
Volume150
???
Density1.499
???
pKa8.243
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot0
???
nRing2
???
MaxRing6
???
nHet1
???
fChar0
???
nRig12
???
Flexibility0.0
???
Stereo Centers2
???
TPSA0.0
???
logS-4.788
???
logP4.799
???
Medicinal Chemistry
QED0.556
???
SAscore2.616
???
SCscore2.325
???
Fsp30.571
???
NPscore-0.022
???
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 Permeability1.953
???
MDCK Permeability2.1e-06
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD10.203
???
BBB Penetration++
???
Fu25.975%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL2.443
???
T1/20.121
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors3.134
???
IGC501.682
???
LC50FM5.357
???
LC50DM9.719
???
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---
???