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CC(C)(N)c1ccc(-c2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2Cl)cc1
CC(C)(N)c1ccc(-c2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2Cl)cc1
Optimized 10
CC(C)(N)c1ccc(-c2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2C(N)=O)cc1
C26H32N6O2
MolWeight460.26
TPSA119.39
logP3.28
QED0.47
SAscore2.52
Similarity0.83
CC(C)(N)c1ccc(-c2nc(Nc3ccc(CC4CC4)cc3)ncc2Cl)cc1
C23H25ClN4
MolWeight392.18
TPSA63.83
logP5.98
QED0.57
SAscore2.36
Similarity0.69
CC(C)(N)c1ccc(-c2nc(Nc3ccc(CN4CCO[C@@H](C5CCC5)C4)cc3)ncc2Cl)cc1
C28H34ClN5O
MolWeight491.25
TPSA76.3
logP5.83
QED0.44
SAscore3.12
Similarity0.68
CC(C)(N)c1ccc(-c2nc(Nc3ccc(CC4CN4)cc3)ncc2Cl)cc1
C22H24ClN5
MolWeight393.17
TPSA85.77
logP4.34
QED0.54
SAscore2.97
Similarity0.68
CC(C)(N)c1ccc(-c2nc(Nc3ccc(C4CNC4)cc3)ncc2Cl)cc1
C22H24ClN5
MolWeight393.17
TPSA75.86
logP4.52
QED0.6
SAscore2.52
Similarity0.63
CC(C)(N)c1ccc(-c2nc(NCCN3CCOC3)ncc2Cl)cc1
C18H24ClN5O
MolWeight361.17
TPSA76.3
logP2.89
QED0.82
SAscore2.71
Similarity0.6
CC(C)(N)c1ncccc1-c1nc(Nc2ccc(CCN3CCOCC3)cc2)no1
C22H28N6O2
MolWeight408.23
TPSA102.33
logP3.36
QED0.62
SAscore2.72
Similarity0.58
CC(C)(N)c1ccc(Nc2ccc(CCN3CCOCC3)nn2)cc1
C19H27N5O
MolWeight341.22
TPSA76.3
logP2.6
QED0.84
SAscore2.44
Similarity0.58
CC(C)(C)C(C)(C)c1ccc(-c2cccc(Nc3ccc(CCN4CCOCC4)cc3)n2)cn1
C29H38N4O
MolWeight458.3
TPSA50.28
logP5.97
QED0.46
SAscore2.63
Similarity0.57
C=C(CCN1CCOCC1)Nc1cnc(-c2ccc(C(C)(C)N)cc2)c(Cl)c1
C22H29ClN4O
MolWeight400.2
TPSA63.41
logP4.4
QED0.73
SAscore2.74
Similarity0.57
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)452.0
???
Molecular Refractivity (MR)130.379
???
Volume412
???
Density1.097
???
pKa4.848
???
Check Acidbase
???
nHA6
???
nHD2
???
nRot7
???
nRing4
???
MaxRing6
???
nHet7
???
fChar0
???
nRig24
???
Flexibility0.292
???
Stereo Centers0
???
TPSA76.3
???
logS-5.05
???
logP4.609
???
Medicinal Chemistry
QED0.546
???
SAscore2.447
???
SCscore4.943
???
Fsp30.36
???
NPscore-1.345
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.879
???
MDCK Permeability-4.3e-07
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB98.203%
???
VD4.339
???
BBB Penetration---
???
Fu9.266%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+
???
CYP2C9 inhibitor--
???
CYP2C9 substrate--
???
CYP3A4 inhibitor++
???
CYP3A4 substrate+++
???
Excretion
CL1.186
???
T1/20.344
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.961
???
IGC502.045
???
LC50FM6.046
???
LC50DM6.549
???
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 Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???