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BrC1COCCC(C[I:1])C1.OC1CC(C[I:1])C1
BrC1COCCC(C[I:1])C1.OC1CC(C[I:1])C1
Optimized 10
OC1CC(Br)CC(C(F)(F)OC2CCOCCC(CI)C2)C1
C15H24BrF2IO3
MolWeight497.16
TPSA38.69
logP4.14
QED0.47
SAscore4.72
Similarity0.45
ClC1C(Br)CC(CI)CC(CI)COC2CC21
C12H18BrClI2O
MolWeight547.44
TPSA9.23
logP4.66
QED0.36
SAscore5.73
Similarity0.43
BrC1CC(CI)CC(Br)C1OC1CCCOC1
C12H19Br2IO2
MolWeight481.99
TPSA18.46
logP3.92
QED0.45
SAscore4.64
Similarity0.4
BrC1CC(Br)C(CC2CCOCC2)C(CI)C1
C13H21Br2IO
MolWeight480.02
TPSA9.23
logP4.79
QED0.42
SAscore4.64
Similarity0.4
BrC1CC(Br)C(NC2CCOC2)C(CI)C1
C11H18Br2INO
MolWeight466.98
TPSA21.26
logP3.11
QED0.51
SAscore4.96
Similarity0.38
CC1COCCN(C2CCOCC2)C(O)CC(CI)C1
C15H28INO3
MolWeight397.3
TPSA41.93
logP2.28
QED0.57
SAscore4.57
Similarity0.37
CC1CC(CNC2CC(CI)CC(CI)C2)CCC1(F)F
C16H27F2I2N
MolWeight525.2
TPSA12.03
logP5.3
QED0.38
SAscore4.74
Similarity0.35
OC1COCCC(CI)C(Br)CCN2CCSC12
C12H21BrINO2S
MolWeight450.18
TPSA32.7
logP2.35
QED0.49
SAscore5.08
Similarity0.35
COC1CC(CI)CC(Br)C1SCC1C=NCCOCC1
C15H25BrINO2S
MolWeight490.25
TPSA30.82
logP3.82
QED0.43
SAscore5.37
Similarity0.34
CC1CCOC(NCC2CC(Br)CC(O)C2CI)C1
C14H25BrINO2
MolWeight446.17
TPSA41.49
logP2.93
QED0.52
SAscore5.12
Similarity0.34
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)531.01
???
Molecular Refractivity (MR)92.763
???
Volume199
???
Density2.668
???
pKa6.275
???
Check Acidbase
???
nHA2
???
nHD1
???
nRot2
???
nRing2
???
MaxRing7
???
nHet5
???
fChar0
???
nRig11
???
Flexibility0.182
???
Stereo Centers2
???
TPSA29.46
???
logS-5.761
???
logP3.804
???
Medicinal Chemistry
QED0.435
???
SAscore4.204
???
SCscore2.586
???
Fsp31.0
???
NPscore0.622
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.765
???
MDCK Permeability-1.7e-05
???
Pgp-inhibitor--
???
Pgp-substrate--
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB79.487%
???
VD1.058
???
BBB Penetration-
???
Fu35.422%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate--
???
CYP2C9 inhibitor--
???
CYP2C9 substrate--
???
CYP3A4 inhibitor++
???
CYP3A4 substrate++
???
Excretion
CL1.762
???
T1/20.448
???
Toxicity
hERG Blockers+
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors2.044
???
IGC501.71
???
LC50FM5.453
???
LC50DM6.914
???
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 Rule4 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???