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O=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccccc1
O=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccccc1
Optimized 10
O=C1CC(c2ccc(N3CCN(O)CC3)cc2)C(=O)N1c1ccccc1
C20H21N3O3
MolWeight351.41
TPSA64.09
logP2.25
QED0.86
SAscore2.77
Similarity0.7
O=C(O)C1C[C@H](N2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccccc1
C21H23N3O4
MolWeight381.43
TPSA84.32
logP1.77
QED0.84
SAscore3.09
Similarity0.7
O=C1C[C@@H](N2CCN(c3cccnc3)CC2)C(=O)N1c1ccc(F)cc1
C19H19FN4O2
MolWeight354.39
TPSA56.75
logP1.68
QED0.79
SAscore2.63
Similarity0.67
O=C(C1CCN(c2ccc(O)cc2)CC1)N1CCN(c2ccccc2)C1=O
C21H23N3O3
MolWeight365.43
TPSA64.09
logP3.08
QED0.91
SAscore2.21
Similarity0.58
C=C(C)CN1CC(N2CCN(c3ccc(O)cc3)CC2)c2ccccc21
C22H27N3O
MolWeight349.48
TPSA29.95
logP3.65
QED0.85
SAscore2.87
Similarity0.56
O=C1CC(c2ccccc2)C[C@H]1C(=O)N1CCN(c2ccc(O)cc2)CC1
C22H24N2O3
MolWeight364.45
TPSA60.85
logP2.8
QED0.85
SAscore2.99
Similarity0.56
O=C(O)C1=C(N2CCN(c3ccc(O)cc3)C(=O)C2)C(=O)N1c1ccccc1
C20H17N3O5
MolWeight379.37
TPSA101.39
logP1.38
QED0.83
SAscore2.51
Similarity0.56
O=C1CC(N2CCN(Cc3ccccc3)CC2=O)CN1c1ccc(O)cc1
C21H23N3O3
MolWeight365.43
TPSA64.09
logP1.84
QED0.9
SAscore2.69
Similarity0.51
O=C1CCC(N2CCN(c3ccc(O)cc3)CC2)CN1c1cccs1
C19H23N3O2S
MolWeight357.48
TPSA47.02
logP2.77
QED0.92
SAscore2.94
Similarity0.51
O=C(NC1CCN(C2CC(=O)N(c3ccccc3)C2=O)CC1)c1ccc(F)o1
C20H20FN3O4
MolWeight385.4
TPSA82.86
logP1.95
QED0.81
SAscore2.97
Similarity0.5
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)351.41
???
Molecular Refractivity (MR)99.233
???
Volume317
???
Density1.109
???
pKa7.318
???
Check Acidbase
???
nHA5
???
nHD1
???
nRot3
???
nRing4
???
MaxRing6
???
nHet6
???
fChar0
???
nRig25
???
Flexibility0.12
???
Stereo Centers1
???
TPSA64.09
???
logS-2.904
???
logP1.846
???
Medicinal Chemistry
QED0.855
???
SAscore2.495
???
SCscore3.666
???
Fsp30.3
???
NPscore-0.897
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule4 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.875
???
MDCK Permeability2.8e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB70.306%
???
VD0.743
???
BBB Penetration++
???
Fu50.486%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor--
???
CYP2C9 substrate-
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL0.563
???
T1/20.554
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.55
???
IGC500.907
???
LC50FM4.203
???
LC50DM7.39
???
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 Rule0 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule4 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???