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O=C1CCCC/C=C\CCCCCCCCCO1
O=C1CCCC/C=C\CCCCCCCCCO1
Optimized 10
O=C1CCCCCCCCCC/C=C\CCCCO1
C17H30O2
MolWeight266.42
TPSA26.3
logP5.17
QED0.45
SAscore2.73
Similarity0.95
O=C1CCCCCCCCCC=CCCCCCCO1
C18H32O2
MolWeight280.45
TPSA26.3
logP5.56
QED0.43
SAscore2.72
Similarity0.9
O=C1CCCC=CCCCC/C=C\CCCCCCCCO1
C20H34O2
MolWeight306.49
TPSA26.3
logP6.12
QED0.4
SAscore3.04
Similarity0.76
O=C1CCCC/C=C\CCCCCCCCC/C=C\CO1
C19H32O2
MolWeight292.46
TPSA26.3
logP5.73
QED0.42
SAscore3.04
Similarity0.74
C=C1CCCCC/C=C\CCCOC(=O)CCCCCC1
C19H32O2
MolWeight292.46
TPSA26.3
logP5.73
QED0.42
SAscore3.13
Similarity0.73
O=C1CCCC/C=C\CCCCCCCCCN=CO1
C17H29NO2
MolWeight279.42
TPSA38.66
logP4.81
QED0.47
SAscore3.4
Similarity0.72
CC1CCCC/C=C\CCCCCCCCCOC(=O)O1
C18H32O3
MolWeight296.45
TPSA35.53
logP5.78
QED0.42
SAscore3.38
Similarity0.7
COC1CCCC/C=C\CCCCCCCCC(=O)O1
C17H30O3
MolWeight282.42
TPSA35.53
logP4.75
QED0.51
SAscore3.39
Similarity0.66
O=C1CCCC/C=C\CCCCCCCCCNC(=O)C1
C18H31NO2
MolWeight293.45
TPSA46.17
logP4.31
QED0.53
SAscore3.0
Similarity0.63
O=C1CCCC/C=C\CCCCCCCCCN1CCCO
C19H35NO2
MolWeight309.49
TPSA40.54
logP4.45
QED0.78
SAscore2.72
Similarity0.6
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)252.4
???
Molecular Refractivity (MR)75.503
???
Volume272
???
Density0.928
???
pKa8.584
???
Check Acidbase
???
nHA2
???
nHD0
???
nRot0
???
nRing1
???
MaxRing17
???
nHet2
???
fChar0
???
nRig18
???
Flexibility0.0
???
Stereo Centers0
???
TPSA26.3
???
logS-4.475
???
logP4.781
???
Medicinal Chemistry
QED0.458
???
SAscore2.744
???
SCscore2.635
???
Fsp30.812
???
NPscore0.672
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.924
???
MDCK Permeability8.8e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB84.639%
???
VD7.841
???
BBB Penetration--
???
Fu33.054%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.877
???
T1/20.005
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.585
???
IGC501.844
???
LC50FM5.334
???
LC50DM8.839
???
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---
???