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COc1cc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C)cn5)c4=O)cc3F)c2)ccc1OC[C@H]1COCCO1
COc1cc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C)cn5)c4=O)cc3F)c2)ccc1OC[C@H]1COCCO1
Optimized 10
COc1ncccc1C(=O)Nc1cnc(N)c(-c2ccc(-c3ccc(CC4CCOCC4)c(-c4ccc(N)c(F)c4)c3)c(F)c2)c1
C36H33F2N5O3
MolWeight621.69
TPSA125.38
logP7.15
QED0.16
SAscore3.01
Similarity0.45
CC(C)c1cnc(-c2cnc(C(=O)N3CCC(CC4(C)CC4)CC3)c(F)c2)cc1-c1cc(OC[C@@H]2COCCO2)c(=O)n(C)c1
C35H43FN4O5
MolWeight618.75
TPSA95.78
logP5.61
QED0.31
SAscore3.92
Similarity0.37
C=C(C)c1ccc(-c2ccncn2)cc1-c1ccc(NC(=O)c2cncc(-c3ccc(CN4CCO[C@H](CC)C4)c(F)c3)c2)cn1
C37H35FN6O2
MolWeight614.73
TPSA93.13
logP7.3
QED0.19
SAscore3.51
Similarity0.36
CO[C@H]1CN(CC2CCOCC2)CC[C@@H]1COc1ccc(-c2cc(Nc3cccc4[nH]c(-c5ccc(C)nc5)cc34)cn(C)c2=O)o1
C37H43N5O5
MolWeight637.78
TPSA106.78
logP6.38
QED0.18
SAscore4.18
Similarity0.36
CCOCCOc1ccc(O)c(CN2C=NCC(c3ccc(-c4cc(-c5cc(OC)on5)cnc4N)c(F)c3)=C2)c1C(=O)O
C31H30FN5O7
MolWeight603.61
TPSA165.76
logP4.84
QED0.19
SAscore3.71
Similarity0.34
COc1ccc(-c2ccc(O)c(F)c2)cc1-c1cccc(NC(=O)c2ccc(C(F)=CO)c3cn(C4CCCCC4C(=O)O)cc23)c1
C37H32F2N2O6
MolWeight638.67
TPSA121.02
logP8.72
QED0.13
SAscore4.0
Similarity0.34
Cc1ccc(-c2cnc(Nc3ccc(-c4ccc(C5=CC(c6ccccn6)=C(C6CCOCC6C)C=CC5)c(=O)o4)c(N)c3F)nc2)nc1
C39H35FN6O3
MolWeight654.75
TPSA129.05
logP7.8
QED0.17
SAscore4.42
Similarity0.34
CCOc1ccc(-c2cnc3cccnn23)cc1-c1cc(C(=O)N2Cc3ccc(-c4ccc(OCC5OCCO5)cn4)cc32)cc(C)n1
C37H32N6O5
MolWeight640.7
TPSA113.2
logP6.14
QED0.18
SAscore3.33
Similarity0.33
CCOc1ccc(-c2ccc(-c3cc(N4CCCN(Cc5cc(C6CCC6)ccc5O)C4)ccn3)c(F)c2)c2c1C(=O)OC[C@@H]2OC
C38H40FN3O5
MolWeight637.75
TPSA84.36
logP7.45
QED0.19
SAscore3.76
Similarity0.32
Cc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(C4CCN(C(=O)c5ccc(C6CC67CC7)nc5)CC4C)c(C)c3)n2)nc1
C35H37N7O2
MolWeight587.73
TPSA126.99
logP5.92
QED0.29
SAscore4.5
Similarity0.32
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)735.81
???
Molecular Refractivity (MR)202.252
???
Volume648
???
Density1.136
???
pKa5.56
???
Check Acidbase
???
nHA11
???
nHD2
???
nRot11
???
nRing7
???
MaxRing6
???
nHet13
???
fChar0
???
nRig44
???
Flexibility0.25
???
Stereo Centers1
???
TPSA149.05
???
logS-4.326
???
logP6.151
???
Medicinal Chemistry
QED0.162
???
SAscore3.841
???
SCscore4.803
???
Fsp30.317
???
NPscore-0.956
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.566
???
MDCK Permeability-1.6e-05
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB91.898%
???
VD0.468
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate-
???
CYP2C9 inhibitor+
???
CYP2C9 substrate--
???
CYP3A4 inhibitor++
???
CYP3A4 substrate-
???
Excretion
CL2.233
???
T1/20.779
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.026
???
IGC501.984
???
LC50FM5.315
???
LC50DM4.563
???
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 Rule1 alert(s)
???
Skin Sensitization Rule6 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule3 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor--
???