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Brc1ccccc1.NC1CCCCC(Br)CC1
Brc1ccccc1.NC1CCCCC(Br)CC1
Optimized 10
Brc1ccccc1CC1CCCCCC(Br)CC1
C16H22Br2
MolWeight374.16
TPSA0.0
logP6.12
QED0.55
SAscore3.33
Similarity0.54
N[C@H]1CCCCC(Nc2c(Br)cccc2Br)CC1
C14H20Br2N2
MolWeight376.14
TPSA38.05
logP4.67
QED0.79
SAscore3.01
Similarity0.48
Brc1ccccc1C#CC1CCCC(Br)CCC1
C16H18Br2
MolWeight370.13
TPSA0.0
logP5.54
QED0.42
SAscore2.85
Similarity0.47
Brc1ccccc1CC[C@@H]1CCCCC1Br
C14H18Br2
MolWeight346.11
TPSA0.0
logP5.33
QED0.65
SAscore2.99
Similarity0.4
NC1CCCC(CCc2c(Br)cccc2Br)CC1
C15H21Br2N
MolWeight375.15
TPSA26.02
logP5.05
QED0.73
SAscore3.05
Similarity0.39
BrC1CCCCC1OC1CCCCN1Oc1ccccc1
C17H24BrNO2
MolWeight354.29
TPSA21.7
logP4.51
QED0.74
SAscore3.76
Similarity0.39
BrC1C=CC=CCC(Br)CCC(Br)CCCC1
C14H21Br3
MolWeight429.03
TPSA0.0
logP6.13
QED0.41
SAscore4.81
Similarity0.39
NC1CCCCC1c1ccccc1CCC1CCCCC1Br
C20H30BrN
MolWeight364.37
TPSA26.02
logP5.56
QED0.7
SAscore3.58
Similarity0.38
NC(C(=O)C1CCCCC1)c1ccccc1Br
C14H18BrNO
MolWeight296.21
TPSA43.09
logP3.6
QED0.93
SAscore2.72
Similarity0.37
OC1CCC(Nc2ccccc2Br)CC(Br)C1
C13H17Br2NO
MolWeight363.09
TPSA32.26
logP3.93
QED0.62
SAscore3.42
Similarity0.33
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)363.14
???
Molecular Refractivity (MR)82.534
???
Volume177
???
Density2.052
???
pKa6.737
???
Check Acidbase
???
nHA1
???
nHD1
???
nRot0
???
nRing2
???
MaxRing8
???
nHet3
???
fChar0
???
nRig14
???
Flexibility0.0
???
Stereo Centers2
???
TPSA26.02
???
logS-4.894
???
logP4.881
???
Medicinal Chemistry
QED0.654
???
SAscore2.842
???
SCscore2.162
???
Fsp30.571
???
NPscore-0.115
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.331
???
MDCK Permeability-2.7e-06
???
Pgp-inhibitor-
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB89.659%
???
VD5.472
???
BBB Penetration+
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor-
???
CYP3A4 substrate++
???
Excretion
CL0.78
???
T1/20.007
???
Toxicity
hERG Blockers+++
???
H-HT--
???
DILI--
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity---
???
Eye Corrosion--
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors2.452
???
IGC501.589
???
LC50FM6.306
???
LC50DM8.307
???
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 Rule2 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???