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FC1CCCC(I)C1.FC1CCCC1.FC1CCCCC1.F[I+]C1CCC(F)CC1F
FC1CCCC(I)C1.FC1CCCC1.FC1CCCCC1.F[I+]C1CCC(F)CC1F
Optimized 10
CC1CCC(F)CC1CC1CCC(F)CC1CC1CCCCC1COC1CCCCC1
C28H48F2O
MolWeight438.69
TPSA9.23
logP8.45
QED0.39
SAscore4.78
Similarity0.41
FC1CCCCC1C1CCCCC1C1CCCCC1C1CC2CCCC1C2
C26H43F
MolWeight374.63
TPSA0.0
logP7.95
QED0.47
SAscore4.95
Similarity0.39
CCNC1CCCCC1C1CCC(F)CC1COC1CCCCC1N=CC1CCC[C@@H](F)C1F
C28H47F3N2O
MolWeight484.69
TPSA33.62
logP6.78
QED0.39
SAscore5.28
Similarity0.37
O=C(C(Cl)CC1CCCC(NC2CCCC2F)C1C1CCCCC1)C1CCCC1
C25H41ClFNO
MolWeight426.06
TPSA29.1
logP6.59
QED0.47
SAscore4.47
Similarity0.36
OC(OC1CCCCC1F)[C@H](F)[C@H](F)N1CCC(F)CC1C1CCC(F)CC1
C20H32F5NO2
MolWeight413.47
TPSA32.7
logP4.57
QED0.39
SAscore5.08
Similarity0.36
CCCC1CCCCCC1C1CCCCC1C1CCCCC1NS(=O)(=O)C1CCC(F)CC1
C28H50FNO2S
MolWeight483.78
TPSA46.17
logP7.55
QED0.38
SAscore4.29
Similarity0.35
C=CCNC(=O)C1CCCC1C=CCOC1CCC(F)CC1OC1CCCCC1C1CCCCC1
C30H48FNO3
MolWeight489.72
TPSA47.56
logP6.69
QED0.35
SAscore4.81
Similarity0.34
FCCC(OC1C(F)CCC1F)N(C1CCCCC1)C1CCCCC1
C20H34F3NO
MolWeight361.49
TPSA12.47
logP5.5
QED0.56
SAscore4.32
Similarity0.34
O=[SH](NC1CCCC1)(OC1CC(N=C(O)C2CCCc3nccn32)CCCC1F)C1CCCCC1
C26H43FN4O3S
MolWeight510.72
TPSA88.74
logP5.09
QED0.21
SAscore5.22
Similarity0.31
O=[SH](O)(OC1CCCCN1CC1CC(F)CC1F)C1CCCCC1F
C17H30F3NO3S
MolWeight385.49
TPSA49.77
logP3.59
QED0.71
SAscore5.51
Similarity0.31
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)683.36
???
Molecular Refractivity (MR)121.056
???
Volume194
???
Density3.522
???
pKa7.121
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot1
???
nRing4
???
MaxRing6
???
nHet8
???
fChar1
???
nRig23
???
Flexibility0.043
???
Stereo Centers5
???
TPSA0.0
???
logS-5.115
???
logP6.078
???
Medicinal Chemistry
QED0.179
???
SAscore5.084
???
SCscore2.735
???
Fsp31.0
???
NPscore0.094
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule3 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.487
???
MDCK Permeability-5.8e-06
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB78.109%
???
VD0.309
???
BBB Penetration-
???
Fu15.204%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+
???
CYP3A4 substrate-
???
Excretion
CL1.936
???
T1/20.598
???
Toxicity
hERG Blockers--
???
H-HT-
???
DILI+++
???
AMES Toxicity-
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.928
???
IGC502.01
???
LC50FM5.242
???
LC50DM5.064
???
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 Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor---
???