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COc1ccc(COc2ccc(Cn3c(N)nc4cc(-c5cnn(C)c5)cnc43)cc2OC)cc1
COc1ccc(COc2ccc(Cn3c(N)nc4cc(-c5cnn(C)c5)cnc43)cc2OC)cc1
Optimized 10
COc1ccc(COc2ccc(Cn3c(N)nc4cc(-c5cnn(C)c5)cnc43)cc2OCN)cc1
C26H27N7O3
MolWeight485.22
TPSA128.26
logP2.94
QED0.3
SAscore2.73
Similarity0.88
COc1ccc(COc2ccc(Cn3c(N)nc4cc(C#N)cnc43)cc2OC)cc1
C23H21N5O3
MolWeight415.16
TPSA108.21
logP2.82
QED0.49
SAscore2.39
Similarity0.73
CON=c1c2ncc(-c3cnn(C4CC4)c3)cc2nc(N)n1Cc1ccc(OCc2ccc(OC)cc2)c(OC)c1
C30H31N7O4
MolWeight553.24
TPSA123.83
logP4.39
QED0.25
SAscore3.03
Similarity0.71
COc1ccc(COc2ccc(Cn3c(N)nc4c(cnn4C)c3=O)cc2OC)cc1
C22H23N5O4
MolWeight421.18
TPSA106.42
logP2.13
QED0.49
SAscore2.3
Similarity0.66
COc1ccc(COc2ccc(Cn3c(N)ncc(-c4cnn(C)c4)c3=O)cc2N)cc1
C23H24N6O3
MolWeight432.19
TPSA123.21
logP2.36
QED0.43
SAscore2.56
Similarity0.63
COc1ccc(COc2ccc(Nc3cncc(-c4cnn(C)c4)c3)cc2N)cc1
C23H23N5O2
MolWeight401.19
TPSA87.22
logP4.0
QED0.45
SAscore2.34
Similarity0.57
COc1ccc(COc2ccc(-c3cnn(C)c3)cc2N)cc1
C18H19N3O2
MolWeight309.15
TPSA62.3
logP3.01
QED0.73
SAscore2.0
Similarity0.56
COc1ccc(COc2ccc(-c3cnn(C)c3)cn2)cc1
C17H17N3O2
MolWeight295.13
TPSA49.17
logP2.92
QED0.73
SAscore2.04
Similarity0.53
COc1ccc(COc2ccc(Cn3c(N)nc4cc(C)nn4c3=O)cc2N)cc1
C21H22N6O3
MolWeight406.18
TPSA122.69
logP2.21
QED0.47
SAscore2.52
Similarity0.51
COc1ccc(COc2ccc(CN3CC4=C(CC4C)N=C3N)cc2OC)cc1
C23H27N3O3
MolWeight393.21
TPSA69.31
logP3.16
QED0.78
SAscore3.13
Similarity0.51
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)470.53
???
Molecular Refractivity (MR)133.564
???
Volume421
???
Density1.118
???
pKa5.203
???
Check Acidbase
???
nHA9
???
nHD1
???
nRot8
???
nRing5
???
MaxRing9
???
nHet9
???
fChar0
???
nRig27
???
Flexibility0.296
???
Stereo Centers0
???
TPSA102.24
???
logS-6.333
???
logP4.059
???
Medicinal Chemistry
QED0.365
???
SAscore2.527
???
SCscore4.13
???
Fsp30.192
???
NPscore-1.324
???
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 Permeability0.392
???
MDCK Permeability6.5e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB97.250%
???
VD1.566
???
BBB Penetration---
???
Fu16.874%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate+
???
CYP3A4 inhibitor++
???
CYP3A4 substrate+++
???
Excretion
CL1.06
???
T1/20.529
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.215
???
IGC502.543
???
LC50FM6.054
???
LC50DM6.036
???
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 Rule5 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???