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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
Cc1cc(Br)ccc1C1CCCC(C)C1
C14H19Br
MolWeight267.21
TPSA0.0
logP5.05
QED0.67
SAscore2.77
Similarity0.4
CC1CCCC(Cl)C12Cc1ccccc1C2=O
C15H17ClO
MolWeight248.75
TPSA17.07
logP3.84
QED0.64
SAscore4.1
Similarity0.38
Cc1ccccc1OC(Cl)C1CCCC1Cl
C13H16Cl2O
MolWeight259.18
TPSA9.23
logP4.35
QED0.73
SAscore3.54
Similarity0.38
Cc1ccccc1CCOCC1C(C)CCCC1Cl
C17H25ClO
MolWeight280.84
TPSA9.23
logP4.6
QED0.57
SAscore3.33
Similarity0.37
CC1CCCC1COC(=O)C(C)(c1ccccc1)C1CC1
C19H26O2
MolWeight286.41
TPSA26.3
logP4.33
QED0.75
SAscore3.41
Similarity0.36
CC1CCCC(C)C1COc1ccccc1Cl
C15H21ClO
MolWeight252.78
TPSA9.23
logP4.79
QED0.75
SAscore2.87
Similarity0.36
Cc1ccccc1CC1CCCSC1Cl
C13H17ClS
MolWeight240.8
TPSA0.0
logP4.25
QED0.7
SAscore3.42
Similarity0.35
C[C@@H]1CCCCC1CN=C(O)CCc1ccccc1
C17H25NO
MolWeight259.39
TPSA32.59
logP4.4
QED0.62
SAscore3.12
Similarity0.35
CC1CCCC(C)C1=NS(=O)(=O)c1ccccc1Cl
C14H18ClNO2S
MolWeight299.82
TPSA46.5
logP3.93
QED0.83
SAscore3.33
Similarity0.34
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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---
???