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COc1cc2ncnc(N3CC[C@@H](Oc4ccc5ccccc5c4)C3)c2cc1OC
COc1cc2ncnc(N3CC[C@@H](Oc4ccc5ccccc5c4)C3)c2cc1OC
Optimized 10
COc1cc2ncnc(N3CC[C@@H](Oc4ccc5ccccc5c4)C3)c2cc1C
C24H23N3O2
MolWeight385.18
TPSA47.48
logP4.74
QED0.51
SAscore2.75
Similarity0.86
COc1cc2ncnc(N3CC[C@@H](Oc4ccc5ccccc5c4)C3)c2cn1
C22H20N4O2
MolWeight372.16
TPSA60.37
logP3.89
QED0.54
SAscore2.89
Similarity0.74
COc1cc2ncnc(N3CC[C@@H](Oc4ccc5ccccc5c4)C3)c2cc1-n1cncn1
C25H22N6O2
MolWeight438.18
TPSA78.19
logP4.42
QED0.41
SAscore3.05
Similarity0.74
COc1cc2ncnc(N3CC[C@@H](Oc4ccccc4CN)C3)c2cc1OC
C21H24N4O3
MolWeight380.18
TPSA82.73
logP2.65
QED0.7
SAscore2.8
Similarity0.69
COc1cc2ncnc(N3CC[C@@H](Oc4ccc5ccccc5c4)C3)c2c2c1OCC2
C25H23N3O3
MolWeight413.17
TPSA56.71
logP4.33
QED0.49
SAscore3.08
Similarity0.68
COc1cc2ncnc(N3CC[C@@H](Oc4ccc5ccccc5c4)C3)c2c2c1OCCC2
C26H25N3O3
MolWeight427.19
TPSA56.71
logP4.89
QED0.47
SAscore3.1
Similarity0.66
COC=Cc1ncnc(N2CC[C@@H](Oc3ccc4ccccc4c3)C2)c1OC
C22H23N3O3
MolWeight377.17
TPSA56.71
logP4.06
QED0.61
SAscore3.21
Similarity0.65
COc1cc2ncnc(NC3C[C@H](O)[C@H](Oc4ccc5ccccc5c4)C3)c2cc1OC
C25H25N3O4
MolWeight431.18
TPSA85.73
logP4.15
QED0.47
SAscore3.4
Similarity0.65
COc1ccc2nc(N3CC[C@@H](Oc4ccc5ccccc5c4)C3)nc(OC)c2c1
C24H23N3O3
MolWeight401.17
TPSA56.71
logP4.82
QED0.49
SAscore2.76
Similarity0.63
COc1cc2ncnc(N3CC[C@@H](OC(=O)NCc4ccccc4)C3)c2cc1OC
C22H24N4O4
MolWeight408.18
TPSA85.81
logP2.65
QED0.67
SAscore2.73
Similarity0.62
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)401.47
???
Molecular Refractivity (MR)117.836
???
Volume361
???
Density1.112
???
pKa5.626
???
Check Acidbase
???
nHA6
???
nHD0
???
nRot5
???
nRing5
???
MaxRing10
???
nHet6
???
fChar0
???
nRig27
???
Flexibility0.185
???
Stereo Centers1
???
TPSA56.71
???
logS-5.662
???
logP4.458
???
Medicinal Chemistry
QED0.492
???
SAscore2.713
???
SCscore3.806
???
Fsp30.25
???
NPscore-0.746
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.755
???
MDCK Permeability1.8e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD4.299
???
BBB Penetration--
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+
???
CYP3A4 inhibitor+
???
CYP3A4 substrate++
???
Excretion
CL0.822
???
T1/20.66
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.661
???
IGC502.49
???
LC50FM5.942
???
LC50DM7.736
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???