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C1CC1
C1CC1
Optimized 10
C1CCCC(C2CC2)CCC1
C11H20
MolWeight152.28
TPSA0.0
logP3.76
QED0.54
SAscore1.68
Similarity0.22
O=C(O)C1CCCCCCCN1
C9H17NO2
MolWeight171.24
TPSA49.33
logP1.38
QED0.63
SAscore2.9
Similarity0.21
C1CCC(CC2CCC2)C1
C10H18
MolWeight138.25
TPSA0.0
logP3.37
QED0.55
SAscore1.99
Similarity0.2
NC1CC2CCCCCCCC12
C11H21N
MolWeight167.3
TPSA26.02
logP2.69
QED0.59
SAscore3.66
Similarity0.2
O=C(CO)OCCC1CCCCC1
C10H18O3
MolWeight186.25
TPSA46.53
logP1.49
QED0.68
SAscore2.16
Similarity0.19
CCCCN1CCCCCCC1=O
C11H21NO
MolWeight183.29
TPSA20.31
logP2.58
QED0.66
SAscore1.83
Similarity0.19
O=C(CC1CCCCC1)NC1CC1
C11H19NO
MolWeight181.28
TPSA29.1
logP2.23
QED0.71
SAscore1.83
Similarity0.19
OCC1CCCC1C1CCCCC1
C12H22O
MolWeight182.31
TPSA20.23
logP2.98
QED0.7
SAscore2.98
Similarity0.18
CNC(=O)CC1CCCCCCCC1
C12H23NO
MolWeight197.32
TPSA29.1
logP2.87
QED0.72
SAscore2.27
Similarity0.17
O=C(O)C1CCCCC1C1CCCCC1
C13H22O2
MolWeight210.32
TPSA37.3
logP3.46
QED0.76
SAscore2.82
Similarity0.16
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)42.08
???
Molecular Refractivity (MR)13.851
???
Volume55
???
Density0.765
???
pKa9.425
???
Check Acidbase
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nHA0
???
nHD0
???
nRot0
???
nRing1
???
MaxRing3
???
nHet0
???
fChar0
???
nRig3
???
Flexibility0.0
???
Stereo Centers0
???
TPSA0.0
???
logS-1.784
???
logP1.17
???
Medicinal Chemistry
QED0.381
???
SAscore1.014
???
SCscore1.435
???
Fsp31.0
???
NPscore-0.078
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
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Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.32
???
MDCK Permeability-4.3e-05
???
Pgp-inhibitor-
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB30.929%
???
VD2.421
???
BBB Penetration-
???
Fu34.698%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.779
???
T1/20.044
???
Toxicity
hERG Blockers---
???
H-HT--
???
DILI+
???
AMES Toxicity--
???
FDAMDD---
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Skin Sensitization-
???
Carcinogencity-
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Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.96
???
IGC50-1.016
???
LC50FM2.776
???
LC50DM8.137
???
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---
???