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c1ccc(-c2ccccc2C2CC2)cc1
c1ccc(-c2ccccc2C2CC2)cc1
Optimized 10
c1ccc(-c2ccccc2CC2CC2)cc1
C16H16
MolWeight208.13
TPSA0.0
logP5.02
QED0.7
SAscore1.57
Similarity0.69
c1ccc(-c2ccccc2C2CCC(CN3CC3)CC2)cc1
C21H25N
MolWeight291.2
TPSA3.01
logP5.63
QED0.72
SAscore1.85
Similarity0.68
c1ccc(-c2ccccc2C2CCC(c3ccco3)C2)cc1
C21H20O
MolWeight288.15
TPSA13.14
logP6.39
QED0.58
SAscore2.72
Similarity0.64
c1ccc(-c2ccccc2C2CCC(c3ccco3)CC2)cc1
C22H22O
MolWeight302.17
TPSA13.14
logP6.75
QED0.55
SAscore2.0
Similarity0.64
c1ccc(-c2ccccc2C2CCC(C3CN3)CCO2)cc1
C20H23NO
MolWeight293.18
TPSA31.17
logP3.97
QED0.86
SAscore3.16
Similarity0.58
N#Cc1ccccc1C1CCC(c2ccccc2-c2ccccc2)CC1
C25H23N
MolWeight337.18
TPSA23.79
logP6.6
QED0.52
SAscore2.03
Similarity0.57
Fc1ccccc1C1CCC(c2ccccc2-c2ccccc2)NC1
C23H22FN
MolWeight331.17
TPSA12.03
logP5.93
QED0.65
SAscore2.8
Similarity0.55
c1ccc(-c2ccccc2C2CC2c2nn[nH]n2)cc1
C16H14N4
MolWeight262.12
TPSA54.46
logP3.11
QED0.79
SAscore3.0
Similarity0.55
C#CC=CC=CC1CC1c1ccccc1-c1ccccc1
C21H18
MolWeight270.14
TPSA0.0
logP4.83
QED0.53
SAscore3.43
Similarity0.54
c1ccc(-c2ccccc2C2CC2c2ccccn2)cc1
C20H17N
MolWeight271.14
TPSA12.89
logP5.1
QED0.65
SAscore2.68
Similarity0.53
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)194.28
???
Molecular Refractivity (MR)63.853
???
Volume196
???
Density0.991
???
pKa5.974
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot2
???
nRing3
???
MaxRing6
???
nHet0
???
fChar0
???
nRig15
???
Flexibility0.133
???
Stereo Centers0
???
TPSA0.0
???
logS-4.905
???
logP4.231
???
Medicinal Chemistry
QED0.671
???
SAscore1.459
???
SCscore2.475
???
Fsp30.2
???
NPscore-0.07
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.823
???
MDCK Permeability-6.4e-06
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB96.919%
???
VD6.349
???
BBB Penetration++
???
Fu7.162%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate+
???
CYP2C9 inhibitor-
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL2.227
???
T1/20.04
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion-
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors3.083
???
IGC501.864
???
LC50FM5.44
???
LC50DM9.31
???
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)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???