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OC1CCCCCCCCCCCCCC1
OC1CCCCCCCCCCCCCC1
Optimized 10
COC1CCCCCCCCCCCCC(O)C1
C16H32O2
MolWeight256.43
TPSA29.46
logP4.45
QED0.75
SAscore3.1
Similarity0.68
OC1CCCCCCCCCCCCCC1CC1CC1
C19H36O
MolWeight280.5
TPSA20.23
logP5.85
QED0.67
SAscore3.23
Similarity0.64
OC1=NC(O)CCCCCCCCCCCCC1
C15H29NO2
MolWeight255.4
TPSA52.82
logP4.35
QED0.68
SAscore3.38
Similarity0.62
CC1CCCCCCCCCCCCCCCN1C
C18H37N
MolWeight267.5
TPSA3.24
logP5.78
QED0.54
SAscore2.7
Similarity0.62
O=C1CCCCCCCCCCCCCCC1CCO
C18H34O2
MolWeight282.47
TPSA37.3
logP5.03
QED0.77
SAscore2.94
Similarity0.62
OC1CCCCCCCCCCCCC12CCCCC2
C19H36O
MolWeight280.5
TPSA20.23
logP5.99
QED0.58
SAscore3.41
Similarity0.61
OC(C1CCCCCCCCCCCC1)C1CCCCC1
C20H38O
MolWeight294.52
TPSA20.23
logP6.24
QED0.64
SAscore2.68
Similarity0.6
O=[N+]([O-])C1CCCCCCCCCCCCCCCCCC1
C19H37NO2
MolWeight311.51
TPSA43.14
logP6.67
QED0.4
SAscore2.37
Similarity0.59
O=C(C1CCCCCCCC1)N1CCCCCCCC1
C18H33NO
MolWeight279.47
TPSA20.31
logP4.92
QED0.67
SAscore2.19
Similarity0.58
OC1CCCCCCCC(C2(O)CCCCCC2)CC1
C18H34O2
MolWeight282.47
TPSA40.46
logP4.57
QED0.69
SAscore3.42
Similarity0.57
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)226.4
???
Molecular Refractivity (MR)70.645
???
Volume255
???
Density0.888
???
pKa6.969
???
Check Acidbase
???
nHA1
???
nHD1
???
nRot0
???
nRing1
???
MaxRing15
???
nHet1
???
fChar0
???
nRig15
???
Flexibility0.0
???
Stereo Centers0
???
TPSA20.23
???
logS-4.582
???
logP4.822
???
Medicinal Chemistry
QED0.627
???
SAscore1.892
???
SCscore1.267
???
Fsp31.0
???
NPscore0.328
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.866
???
MDCK Permeability8.0e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB82.705%
???
VD12.163
???
BBB Penetration--
???
Fu2.429%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL2.546
???
T1/20.058
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.542
???
IGC502.01
???
LC50FM5.192
???
LC50DM9.229
???
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---
???