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Cc1ccc(NC(=O)Nc2cncc(-c3ccc(OCC4(C)CCOC4)c(C)c3)n2)cn1
Cc1ccc(NC(=O)Nc2cncc(-c3ccc(OCC4(C)CCOC4)c(C)c3)n2)cn1
Optimized 10
Cc1ccc(NC(=O)Nc2cncc(-c3ccc(OCC4(C)CCOC4)c(C)n3)n2)cn1
C23H26N6O3
MolWeight434.21
TPSA111.15
logP3.53
QED0.6
SAscore3.4
Similarity0.8
Cc1ccc(NC(=O)Nc2cncc(-c3ccc(OCC4(C)CCOC4)nc3)n2)cn1
C22H24N6O3
MolWeight420.19
TPSA111.15
logP3.13
QED0.63
SAscore3.34
Similarity0.78
Cc1ccc(NC(=O)Nc2cncc(-c3ccc(OCC4(C)CCN(CCO)CC4)c(C)c3)n2)cn1
C27H34N6O3
MolWeight490.27
TPSA112.5
logP3.61
QED0.43
SAscore2.83
Similarity0.74
Cc1ccc(NC(=O)Nc2cncc(-c3ccc(OCC4(C)CCN(C(=O)NCCN)C4)c(C)c3)n2)cn1
C27H34N8O3
MolWeight518.28
TPSA147.39
logP2.92
QED0.36
SAscore3.4
Similarity0.71
Cc1ccc(NC(=O)Nc2cncc(-c3ccc(OCC(C)CO)c(C)c3)n2)cn1
C22H25N5O3
MolWeight407.2
TPSA109.26
logP3.2
QED0.55
SAscore2.97
Similarity0.7
Cc1ccc(NC(=O)Nc2cncc(-c3ccc(OCC4(C)CCOC4)o3)c2)cn1
C22H24N4O4
MolWeight408.18
TPSA98.51
logP3.58
QED0.62
SAscore3.42
Similarity0.64
Cc1ccc(NC(=O)Nc2cncc(-c3ccc(OCC4(C)CCOC4)[nH]3)c2)cn1
C22H25N5O3
MolWeight407.2
TPSA101.16
logP3.56
QED0.57
SAscore3.53
Similarity0.64
Cc1ccc(NC(=O)Nc2cncc(-c3ccc(OCC4(C)CCOC4)o3)n2)nn1
C20H22N6O4
MolWeight410.17
TPSA124.29
logP2.89
QED0.63
SAscore3.68
Similarity0.58
Cc1ccc(NC(=O)Nc2cncc(C3(C)CCOC3)n2)cn1
C16H19N5O2
MolWeight313.15
TPSA89.03
logP2.43
QED0.91
SAscore3.32
Similarity0.58
CNC(=CC=Cc1cncc(NC(=O)Nc2ccc(C)nc2)n1)OCC1(C)CCOC1
C22H28N6O3
MolWeight424.22
TPSA110.29
logP2.44
QED0.44
SAscore3.89
Similarity0.57
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)433.51
???
Molecular Refractivity (MR)122.858
???
Volume396
???
Density1.095
???
pKa5.331
???
Check Acidbase
???
nHA6
???
nHD2
???
nRot6
???
nRing4
???
MaxRing6
???
nHet8
???
fChar0
???
nRig24
???
Flexibility0.25
???
Stereo Centers1
???
TPSA98.26
???
logS-5.193
???
logP4.605
???
Medicinal Chemistry
QED0.589
???
SAscore3.24
???
SCscore4.689
???
Fsp30.333
???
NPscore-1.207
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.044
???
MDCK Permeability1.1e-05
???
Pgp-inhibitor--
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB95.980%
???
VD1.419
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate--
???
CYP2C9 inhibitor--
???
CYP2C9 substrate++
???
CYP3A4 inhibitor-
???
CYP3A4 substrate++
???
Excretion
CL1.186
???
T1/20.779
???
Toxicity
hERG Blockers+
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.763
???
IGC501.953
???
LC50FM6.281
???
LC50DM7.846
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor---
???