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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)nc3)n2)cn1
C22H24N6O3
MolWeight420.19
TPSA111.15
logP3.13
QED0.63
SAscore3.34
Similarity0.78
Cc1ccc(NC(=O)Nc2cncc(-c3ccc(OCC4COC4)c(C)c3)n2)cn1
C22H23N5O3
MolWeight405.18
TPSA98.26
logP3.09
QED0.65
SAscore2.57
Similarity0.75
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(C3=CC=C(OC[C@]4(C)CCOC4)N(C)C3)n2)cn1
C23H28N6O3
MolWeight436.22
TPSA101.5
logP2.84
QED0.72
SAscore3.88
Similarity0.69
Cc1ccc(NC(=O)Nc2cncc(-c3ccc(C(=O)NCC4(C)COCCOC4)cc3)n2)cn1
C25H28N6O4
MolWeight476.22
TPSA127.36
logP2.51
QED0.5
SAscore2.79
Similarity0.6
Cc1ccc(NC(=O)Nc2cncc(-c3ccc(OCC4(C)CCOC4)o3)n2)nn1
C20H22N6O4
MolWeight410.17
TPSA124.29
logP2.89
QED0.63
SAscore3.68
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
Cc1ccc(NC(=O)Nc2cncc(CC3(C)CCOC3)c2)cn1
C18H22N4O2
MolWeight326.17
TPSA76.14
logP2.9
QED0.9
SAscore3.13
Similarity0.56
Cc1ccc(NC(=O)Nc2cncc(C3=CC(C)(C)CO3)n2)cn1
C17H19N5O2
MolWeight325.15
TPSA89.03
logP2.89
QED0.9
SAscore3.02
Similarity0.55
Cc1ccc(NC(=O)Nc2cncc(C3=CC(C)(O)CC3)n2)cn1
C17H19N5O2
MolWeight325.15
TPSA100.03
logP2.04
QED0.81
SAscore3.36
Similarity0.54
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---
???