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COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
Optimized 10
COc1cc2nc(N3CCN(C(=O)c4ccco4)C[C@H]3C)nc(N)c2cc1OC
C20H23N5O4
MolWeight397.18
TPSA106.95
logP2.02
QED0.71
SAscore2.93
Similarity0.76
COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cn1
C17H18N6O3
MolWeight354.14
TPSA110.61
logP1.21
QED0.75
SAscore2.52
Similarity0.72
COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2c2occc12
C20H19N5O4
MolWeight393.14
TPSA110.86
logP2.31
QED0.57
SAscore2.7
Similarity0.69
COCC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1
C17H23N5O4
MolWeight361.18
TPSA103.04
logP0.64
QED0.82
SAscore2.26
Similarity0.68
COCc1cc2nc(N)nc(N3CCN(C(=O)c4ccco4)CC3)c2cc1OC
C20H23N5O4
MolWeight397.18
TPSA106.95
logP2.23
QED0.7
SAscore2.48
Similarity0.68
COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2o1
C16H17N5O4
MolWeight343.13
TPSA110.86
logP1.4
QED0.76
SAscore2.78
Similarity0.67
COc1cc2nc(N3CCC(c4ccco4)CC3)nc(N)c2cc1OC
C19H22N4O3
MolWeight354.17
TPSA86.64
logP3.05
QED0.77
SAscore2.42
Similarity0.67
COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2c2c1OCCO2
C20H21N5O5
MolWeight411.15
TPSA116.18
logP1.63
QED0.68
SAscore2.74
Similarity0.64
COC1=Cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2C1=O
C17H17N5O4
MolWeight355.13
TPSA114.79
logP1.37
QED0.86
SAscore2.83
Similarity0.62
COc1cc(N2CCN(C(=O)c3ccco3)CC2)nc2c(N)cccc12
C19H20N4O3
MolWeight352.15
TPSA84.83
logP2.28
QED0.73
SAscore2.32
Similarity0.57
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)383.41
???
Molecular Refractivity (MR)103.879
???
Volume335
???
Density1.145
???
pKa5.981
???
Check Acidbase
???
nHA8
???
nHD1
???
nRot4
???
nRing4
???
MaxRing10
???
nHet9
???
fChar0
???
nRig23
???
Flexibility0.174
???
Stereo Centers0
???
TPSA106.95
???
logS-4.699
???
logP1.785
???
Medicinal Chemistry
QED0.727
???
SAscore2.302
???
SCscore4.022
???
Fsp30.316
???
NPscore-1.294
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.839
???
MDCK Permeability3.0e-07
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB92.467%
???
VD1.622
???
BBB Penetration+
???
Fu2.228%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor--
???
CYP2C9 substrate--
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+++
???
Excretion
CL0.551
???
T1/20.113
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.496
???
IGC501.165
???
LC50FM4.444
???
LC50DM6.665
???
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 Rule5 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 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???