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COc1ccc([C@@H](O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1
COc1ccc([C@@H](O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1
Optimized 10
COc1ccc([C@@H](O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)c3c2OCC3)nn1
C26H24FN5O4
MolWeight489.18
TPSA102.72
logP3.51
QED0.45
SAscore3.64
Similarity0.75
COc1ccc([C@@H](O)c2ncnc3cc(N4CCOCC4)ccc23)nn1
C18H19N5O3
MolWeight353.15
TPSA93.49
logP1.5
QED0.75
SAscore3.2
Similarity0.69
COc1ccc([C@@H](O)c2cc(C3=NC=NC=CC(N4CCOCC4)=C3)c(F)cc2Cl)nn1
C22H21ClFN5O3
MolWeight457.13
TPSA92.43
logP2.69
QED0.74
SAscore4.05
Similarity0.64
COc1ccc([C@@H](O)c2cc(N3CCOCC3)cc3nc(Cl)ccc23)nn1
C19H19ClN4O3
MolWeight386.11
TPSA80.6
logP3.0
QED0.69
SAscore3.22
Similarity0.63
COc1ccc([C@@H](O)c2cc(-c3ncncc3N3CCOCC3)c(F)cc2O)nn1
C20H20FN5O4
MolWeight413.15
TPSA113.72
logP1.91
QED0.65
SAscore3.5
Similarity0.63
COc1ccc([C@@H](O)c2cc(N3CCOCC3)nc3cc(Cl)ccc3c2=O)nn1
C20H19ClN4O4
MolWeight414.11
TPSA97.67
logP2.25
QED0.69
SAscore3.25
Similarity0.57
COc1ccc([C@@H](O)c2ccnccc(N3CCOCC3)c(F)cc2F)nn1
C19H20F2N4O3
MolWeight390.15
TPSA80.6
logP1.94
QED0.86
SAscore3.52
Similarity0.53
COc1ccc([C@@H](O)c2ccnc(-c3ncnc4cc(F)c(Cl)cc34)c2)nn1
C19H13ClFN5O2
MolWeight397.07
TPSA93.91
logP3.17
QED0.56
SAscore3.31
Similarity0.53
COc1ccc([C@@H](O)c2cc(-c3ncnc4cc(C(N)=O)cn34)c(F)cc2Cl)nn1
C19H14ClFN6O3
MolWeight428.08
TPSA128.52
logP2.32
QED0.5
SAscore3.54
Similarity0.53
COc1ccc([C@@H](O)c2cc(-c3ncnc4cc(NCCO)ccc34)c(F)cn2)nn1
C21H19FN6O3
MolWeight422.15
TPSA126.17
logP2.24
QED0.41
SAscore3.42
Similarity0.52
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)481.92
???
Molecular Refractivity (MR)125.62
???
Volume398
???
Density1.211
???
pKa5.116
???
Check Acidbase
???
nHA8
???
nHD1
???
nRot5
???
nRing5
???
MaxRing10
???
nHet10
???
fChar0
???
nRig29
???
Flexibility0.172
???
Stereo Centers1
???
TPSA93.49
???
logS-5.283
???
logP3.806
???
Medicinal Chemistry
QED0.46
???
SAscore3.342
???
SCscore4.732
???
Fsp30.25
???
NPscore-1.263
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.67
???
MDCK Permeability3.5e-06
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB90.496%
???
VD1.813
???
BBB Penetration---
???
Fu2.782%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate++
???
CYP3A4 inhibitor-
???
CYP3A4 substrate+++
???
Excretion
CL1.051
???
T1/20.93
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.879
???
IGC501.929
???
LC50FM6.349
???
LC50DM7.415
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???