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CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O
CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O
Optimized 10
CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2N)OCC1(C)C
C20H41N5O6
MolWeight447.31
TPSA193.49
logP-1.46
QED0.22
SAscore5.19
Similarity0.87
CN[C@H]1c2cccc(C)c2O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)C[C@@H](N)[C@H]2C)[C@@H]1O
C24H40N4O6
MolWeight480.29
TPSA167.47
logP0.35
QED0.32
SAscore5.2
Similarity0.47
CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC[C@@H](CN)CC3=O)C[C@H]2N)OCC1(C)C
C19H35N3O7
MolWeight417.25
TPSA158.52
logP-0.83
QED0.33
SAscore5.29
Similarity0.47
CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2C(C)C[C@@H](CN)[C@H](N)C[C@@H]2N)OCC1(C)C
C17H36N4O3
MolWeight344.28
TPSA128.78
logP0.09
QED0.43
SAscore4.98
Similarity0.47
CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2C(O)[C@@H](Oc3cc(CN)ccc3Cl)[C@H](N)C[C@@H]2N)OCC1(C)C
C21H35ClN4O5
MolWeight458.23
TPSA158.24
logP0.5
QED0.34
SAscore4.73
Similarity0.46
CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](N)C[C@H](N)[C@H]2OC2CCC2)OC1(C)C
C16H31N3O4
MolWeight329.23
TPSA111.99
logP-0.09
QED0.54
SAscore4.68
Similarity0.46
CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2C)OCC1(C)C
C15H30N2O4
MolWeight302.22
TPSA85.97
logP0.33
QED0.7
SAscore4.63
Similarity0.45
CCCO[C@@H]1CC[C@@H](CN)[C@H](N)C[C@H](N)[C@H]1O[C@@H]1OC(C)(C)[C@@H](NC)[C@@H]1O
C19H40N4O4
MolWeight388.3
TPSA138.01
logP0.27
QED0.4
SAscore4.93
Similarity0.41
CN[C@H]1C(C)O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H]2OCC2CC2)[C@@H]1O
C15H29N3O4
MolWeight315.22
TPSA111.99
logP-0.81
QED0.49
SAscore4.64
Similarity0.41
CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2CC[C@@H](Oc3cc(CN)ccc3Cl)C[C@@H]2N)OC[C@]1(C)O
C20H32ClN3O5
MolWeight429.2
TPSA132.22
logP0.93
QED0.44
SAscore4.5
Similarity0.4
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)449.55
???
Molecular Refractivity (MR)110.464
???
Volume413
???
Density1.088
???
pKa4.684
???
Check Acidbase
???
nHA12
???
nHD8
???
nRot6
???
nRing3
???
MaxRing6
???
nHet12
???
fChar0
???
nRig18
???
Flexibility0.333
???
Stereo Centers12
???
TPSA213.72
???
logS-1.638
???
logP-3.977
???
Medicinal Chemistry
QED0.195
???
SAscore5.169
???
SCscore3.898
???
Fsp31.0
???
NPscore1.531
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.343
???
MDCK Permeability-5.7e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB24.683%
???
VD0.187
???
BBB Penetration---
???
Fu38.803%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL0.41
???
T1/20.129
???
Toxicity
hERG Blockers--
???
H-HT---
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.306
???
IGC501.401
???
LC50FM4.155
???
LC50DM5.902
???
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 Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???