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CC1CCC(F)(F)CCCCCCCCCC(=O)C1
CC1CCC(F)(F)CCCCCCCCCC(=O)C1
Optimized 10
CC1CCC(=O)CCCCCCCCCC(F)(F)CC1
C17H30F2O
MolWeight288.42
TPSA17.07
logP5.91
QED0.54
SAscore3.23
Similarity0.82
CC1CCC(F)(F)CCCCCCCCC(=O)CCCO1
C17H30F2O2
MolWeight304.42
TPSA26.3
logP5.29
QED0.61
SAscore3.48
Similarity0.7
CC1CCC(F)(F)CCCCCCCCCc2ccccc2C1
C21H32F2
MolWeight322.48
TPSA0.0
logP6.96
QED0.48
SAscore3.05
Similarity0.65
CC1CCC(F)(F)CCCCCCCCCC2CN1C2=O
C17H29F2NO
MolWeight301.42
TPSA20.31
logP4.77
QED0.59
SAscore4.62
Similarity0.62
C=CCC1CNCCC(F)(F)CCCCCCCCC(=O)C1
C18H31F2NO
MolWeight315.45
TPSA29.1
logP4.89
QED0.73
SAscore3.75
Similarity0.6
COC1CCCCCCCCCCC(=O)CCC(F)(F)CN1
C17H31F2NO2
MolWeight319.44
TPSA38.33
logP4.45
QED0.78
SAscore3.74
Similarity0.55
CC1CCC(F)(F)CCCCCCCCC(C(F)(F)F)C1
C16H27F5
MolWeight314.38
TPSA0.0
logP6.74
QED0.43
SAscore3.64
Similarity0.55
O=C1CCC(F)(F)CCCCCN1C1CCCCCCCC1
C18H31F2NO
MolWeight315.45
TPSA20.31
logP5.31
QED0.64
SAscore2.8
Similarity0.55
CC1CCCCN1C1CCCCCCCC(F)(F)CC1
C17H31F2N
MolWeight287.44
TPSA3.24
logP5.39
QED0.62
SAscore3.56
Similarity0.53
CC1CCC(C)(O)CCCC(O)=NCCCCCCC(=O)C1
C18H33NO3
MolWeight311.47
TPSA69.89
logP4.2
QED0.7
SAscore4.07
Similarity0.52
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)274.39
???
Molecular Refractivity (MR)74.522
???
Volume277
???
Density0.991
???
pKa8.595
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot0
???
nRing1
???
MaxRing15
???
nHet3
???
fChar0
???
nRig16
???
Flexibility0.0
???
Stereo Centers1
???
TPSA17.07
???
logS-4.004
???
logP5.522
???
Medicinal Chemistry
QED0.568
???
SAscore3.269
???
SCscore3.296
???
Fsp30.938
???
NPscore0.523
???
Lipinski RuleRejected
???
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 Permeability1.966
???
MDCK Permeability1.3e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB84.121%
???
VD7.094
???
BBB Penetration---
???
Fu22.862%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL1.758
???
T1/20.042
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization++
???
Carcinogencity-
???
Eye Corrosion++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.936
???
IGC501.456
???
LC50FM5.456
???
LC50DM9.62
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???