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CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1
CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1
Optimized 10
CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)cccc3N(CC3CC3)[C@H]2C1=CC=O)c1nc(-c2ccccc2)no1
C29H28N4O6
MolWeight528.2
TPSA138.02
logP3.86
QED0.31
SAscore4.24
Similarity0.54
CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)cccc3[C@@]2(O)CC1)c1nc(C2CC2)no1
C21H23N3O6
MolWeight413.16
TPSA137.94
logP2.33
QED0.6
SAscore4.19
Similarity0.45
CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)cccc3[C@@]2(c2ccccc2)CO1)c1nc(O)no1
C23H21N3O7
MolWeight451.14
TPSA147.17
logP2.67
QED0.47
SAscore4.32
Similarity0.43
CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]2(CC2CC2)C[C@H]14)c1nc(C(=O)O)no1
C23H23N3O7
MolWeight453.15
TPSA155.01
logP2.43
QED0.52
SAscore5.32
Similarity0.43
CC(C)(NC(=O)C1=C(O)[C@@H]2Cc3ccccc3[C@]2(O)C1)c1nc(O)no1
C18H19N3O5
MolWeight357.13
TPSA128.71
logP1.56
QED0.65
SAscore4.26
Similarity0.41
CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3ccccc3[C@@]2(C2CC2)C1)c1cccc(O)n1
C23H24N2O4
MolWeight392.17
TPSA91.68
logP3.7
QED0.74
SAscore4.09
Similarity0.41
CC(C)(NC(=O)C1=C(O)[C@@H]2OCCN(CC3CC3)[C@@H]2C1)c1ccccc1
C21H28N2O3
MolWeight356.21
TPSA61.8
logP2.75
QED0.85
SAscore3.63
Similarity0.4
CC(C)(NC(=O)C1=C(O)[C@@H]2CN(CC3CC3)c3ccccc3N2C1=O)c1nc(O)no1
C21H23N5O5
MolWeight425.17
TPSA132.03
logP1.49
QED0.62
SAscore3.89
Similarity0.39
CC(C)(NC(=O)C=C(O)[C@@H]1Oc2c(O)cccc2[C@@]12CCN(CC1CC1)C2=O)c1nc(C2CC2)no1
C26H30N4O6
MolWeight494.22
TPSA138.02
logP2.9
QED0.39
SAscore4.81
Similarity0.39
CC(C)(NC(=O)C1=C(O)[C@@H]2CN(CC3CC3)CCN2C(=O)c2ccccc21)c1cccc(O)n1
C26H30N4O4
MolWeight462.23
TPSA106.0
logP2.75
QED0.63
SAscore3.61
Similarity0.38
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)570.65
???
Molecular Refractivity (MR)150.731
???
Volume501
???
Density1.139
???
pKa6.89
???
Check Acidbase
???
nHA9
???
nHD4
???
nRot6
???
nRing8
???
MaxRing6
???
nHet10
???
fChar0
???
nRig37
???
Flexibility0.162
???
Stereo Centers4
???
TPSA141.18
???
logS-4.086
???
logP3.48
???
Medicinal Chemistry
QED0.351
???
SAscore5.521
???
SCscore4.994
???
Fsp30.469
???
NPscore0.291
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule1 alert(s)
???
Absorption
Caco-2 Permeability0.633
???
MDCK Permeability-1.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%--
???
F30%---
???
Distribution
PPB85.315%
???
VD1.356
???
BBB Penetration+
???
Fu11.609%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor--
???
CYP2C9 substrate--
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+++
???
Excretion
CL2.889
???
T1/20.321
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.895
???
IGC501.247
???
LC50FM5.943
???
LC50DM6.243
???
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 Rule4 alert(s)
???
NonGenotoxic Carcinogenicity Rule2 alert(s)
???
Skin Sensitization Rule6 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor-
???
HIV inhibitor---
???