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c1ccc(C2CCCCC2)cc1
c1ccc(C2CCCCC2)cc1
Optimized 10
CC1=C(C2CCCCC2)CC1c1ccccc1
C17H22
MolWeight226.36
TPSA0.0
logP5.07
QED0.62
SAscore2.79
Similarity0.65
O=CCC1CCCCC(c2ccccc2)CCCC1
C18H26O
MolWeight258.41
TPSA17.07
logP5.11
QED0.69
SAscore2.43
Similarity0.61
Fc1cccc(C2CCCCCC2)c1
C13H17F
MolWeight192.28
TPSA0.0
logP4.26
QED0.58
SAscore1.65
Similarity0.57
c1ccc2c(C3CCCCC3)cccc2c1
C16H18
MolWeight210.32
TPSA0.0
logP4.89
QED0.63
SAscore1.63
Similarity0.56
O=C1CCCCC(c2ccccc2)CC2CC12
C16H20O
MolWeight228.34
TPSA17.07
logP3.94
QED0.71
SAscore3.49
Similarity0.54
c1ccc(-c2cccnc2C2CCCCC2)cc1
C17H19N
MolWeight237.35
TPSA12.89
logP4.8
QED0.73
SAscore1.82
Similarity0.53
CCn1nc(C2CCCCC2)cc1-c1ccccc1
C17H22N2
MolWeight254.38
TPSA17.82
logP4.62
QED0.78
SAscore2.1
Similarity0.51
C(=NNCC1CCCCC1)c1ccccc1
C14H20N2
MolWeight216.33
TPSA24.39
logP3.19
QED0.61
SAscore2.14
Similarity0.5
OCCCN(c1ccccc1)C1CCCCC1
C15H23NO
MolWeight233.35
TPSA23.47
logP3.21
QED0.84
SAscore2.0
Similarity0.48
c1cc(C2CCCCC2)cc(C2CCCCN2)c1
C17H25N
MolWeight243.39
TPSA12.03
logP4.55
QED0.8
SAscore2.61
Similarity0.48
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)160.26
???
Molecular Refractivity (MR)52.268
???
Volume171
???
Density0.937
???
pKa6.882
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot1
???
nRing2
???
MaxRing6
???
nHet0
???
fChar0
???
nRig12
???
Flexibility0.083
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Stereo Centers0
???
TPSA0.0
???
logS-4.646
???
logP3.734
???
Medicinal Chemistry
QED0.587
???
SAscore1.42
???
SCscore2.031
???
Fsp30.5
???
NPscore-0.236
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Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
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 Permeability1.897
???
MDCK Permeability-1.9e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB99.177%
???
VD8.9
???
BBB Penetration++
???
Fu38.655%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate--
???
CYP2C9 inhibitor--
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL2.286
???
T1/20.014
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization+
???
Carcinogencity+
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Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors3.165
???
IGC501.334
???
LC50FM4.939
???
LC50DM9.145
???
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)
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Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???