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CN(C)C[C@@H](O)COc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1
CN(C)C[C@@H](O)COc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1
Optimized 10
CN(C)C[C@@H](O)COc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)o1
C19H22BrN5O3
MolWeight447.09
TPSA95.68
logP3.08
QED0.46
SAscore3.32
Similarity0.73
CN(C)C[C@@H](O)CNc1ccc(Oc2ncc(Br)c(Nc3ccccc3)n2)cc1
C21H24BrN5O2
MolWeight457.11
TPSA82.54
logP3.23
QED0.45
SAscore2.88
Similarity0.73
CN(C)C[C@@H](O)COc1ccc(Nc2ncc(Nc3ccccc3)cn2)cc1Br
C21H24BrN5O2
MolWeight457.11
TPSA82.54
logP3.42
QED0.45
SAscore2.82
Similarity0.66
CN(C)C[C@@H](O)COc1ccc(NC2=NC=C(Nc3ccccc3)SN2)cc1
C20H25N5O2S
MolWeight399.17
TPSA81.15
logP2.94
QED0.51
SAscore3.38
Similarity0.66
CN(C)C[C@@H](O)COc1ccc(Nc2ncc(Br)c(NC[C@H]3CCOC3)n2)cc1
C20H28BrN5O3
MolWeight465.14
TPSA91.77
logP2.8
QED0.49
SAscore3.3
Similarity0.6
CN(C)C[C@@H](O)COc1ccc(NC2=Nc3ccccc32)cc1
C18H21N3O2
MolWeight311.16
TPSA57.09
logP2.5
QED0.86
SAscore2.76
Similarity0.59
CN(C)C[C@@H](O)COc1ccc(Nc2nc3c(Br)cccc3[nH]2)cc1
C18H21BrN4O2
MolWeight404.08
TPSA73.41
logP3.06
QED0.56
SAscore2.85
Similarity0.57
CN(C)C[C@@H](O)COc1ccc(Nc2ncc(C#N)c3ncccc23)cc1
C20H21N5O2
MolWeight363.17
TPSA94.3
logP1.73
QED0.67
SAscore2.91
Similarity0.55
CN(C)C[C@@H](O)CNc1ncc(Br)c(Nc2ccc(O)cc2)n1
C15H20BrN5O2
MolWeight381.08
TPSA93.54
logP1.47
QED0.54
SAscore2.92
Similarity0.55
CN(C)C[C@@H](O)COc1ccc(Nc2ncc(Br)c(=O)n2C)cc1
C16H21BrN4O3
MolWeight396.08
TPSA79.62
logP1.96
QED0.74
SAscore2.95
Similarity0.54
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)458.36
???
Molecular Refractivity (MR)119.237
???
Volume373
???
Density1.229
???
pKa5.065
???
Check Acidbase
???
nHA7
???
nHD3
???
nRot9
???
nRing3
???
MaxRing6
???
nHet8
???
fChar0
???
nRig18
???
Flexibility0.5
???
Stereo Centers1
???
TPSA82.54
???
logS-5.422
???
logP4.028
???
Medicinal Chemistry
QED0.447
???
SAscore2.717
???
SCscore3.826
???
Fsp30.238
???
NPscore-1.19
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.562
???
MDCK Permeability-3.4e-06
???
Pgp-inhibitor+++
???
Pgp-substrate++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB89.553%
???
VD1.721
???
BBB Penetration---
???
Fu18.486%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+++
???
Excretion
CL1.106
???
T1/20.78
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.922
???
IGC502.369
???
LC50FM5.946
???
LC50DM6.912
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???