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C#CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1
C#CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1
Optimized 10
C#CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1O
C18H17BrClN3O3
MolWeight437.01
TPSA68.95
logP2.87
QED0.72
SAscore3.31
Similarity0.73
C#CCN1CCN(c2c(Cl)cccc2N=C(O)c2ccc(Br)o2)CC1
C18H17BrClN3O2
MolWeight421.02
TPSA52.21
logP4.14
QED0.46
SAscore2.97
Similarity0.71
C#CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)c(F)c2)CC1
C20H18BrClFN3O
MolWeight449.03
TPSA35.58
logP3.83
QED0.71
SAscore2.36
Similarity0.71
C#CCN1CCN(c2c(Cl)cccc2NC(=O)c2cc3oc2cc3Br)CC1
C20H17BrClN3O2
MolWeight445.02
TPSA48.72
logP4.4
QED0.61
SAscore3.52
Similarity0.7
C#CCN1CCN(c2c(Cl)cccc2NC(=O)c2cscn2)CC1
C17H17ClN4OS
MolWeight360.08
TPSA48.47
logP2.81
QED0.85
SAscore2.57
Similarity0.67
C#CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)c3c2OCCO3)CC1
C22H21BrClN3O3
MolWeight489.05
TPSA54.04
logP3.54
QED0.66
SAscore2.72
Similarity0.65
C#CCN1CCN(c2c(Cl)cccc2NC(=O)OC)CC1
C15H18ClN3O2
MolWeight307.11
TPSA44.81
logP2.3
QED0.87
SAscore2.34
Similarity0.65
C#CCN1CCN(c2c(Cl)cccc2NC(=O)[C@H]2CCO2)CC1
C17H20ClN3O2
MolWeight333.12
TPSA44.81
logP1.62
QED0.85
SAscore2.87
Similarity0.62
C#CCN1CCN(c2c(Cl)cccc2NC(=O)[C@@H]2CCO2)CC1
C17H20ClN3O2
MolWeight333.12
TPSA44.81
logP1.63
QED0.85
SAscore2.87
Similarity0.62
C#CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccccc2Br)C1
C19H17BrClN3O
MolWeight417.02
TPSA35.58
logP3.68
QED0.76
SAscore2.47
Similarity0.61
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)422.71
???
Molecular Refractivity (MR)103.299
???
Volume320
???
Density1.321
???
pKa4.843
???
Check Acidbase
???
nHA4
???
nHD1
???
nRot4
???
nRing3
???
MaxRing6
???
nHet7
???
fChar0
???
nRig19
???
Flexibility0.211
???
Stereo Centers0
???
TPSA48.72
???
logS-4.822
???
logP3.703
???
Medicinal Chemistry
QED0.763
???
SAscore2.461
???
SCscore3.593
???
Fsp30.278
???
NPscore-2.36
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.151
???
MDCK Permeability1.4e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB97.824%
???
VD1.422
???
BBB Penetration++
???
Fu13.874%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate--
???
CYP3A4 inhibitor+
???
CYP3A4 substrate++
???
Excretion
CL0.87
???
T1/20.417
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.263
???
IGC501.704
???
LC50FM5.644
???
LC50DM7.011
???
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 Rule1 alert(s)
???
Genotoxic Carcinogenicity Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule5 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???