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Clc1nc(Br)nc2nc[nH]c12
Clc1nc(Br)nc2nc[nH]c12
Optimized 10
Clc1nc(Br)nc2ncnc(Br)c12
C6HBr2ClN4
MolWeight321.83
TPSA51.56
logP2.3
QED0.55
SAscore3.35
Similarity0.46
Clc1nc(Br)ncnc[nH]c1Oc1nc(Br)nc2nc[nH]c12
C10H5Br2ClN8O
MolWeight445.86
TPSA118.15
logP3.03
QED0.58
SAscore4.27
Similarity0.45
Clc1nc(Br)ncnc(Br)nc2[nH]cnc12
C7H3Br2ClN6
MolWeight363.85
TPSA80.24
logP2.38
QED0.77
SAscore4.03
Similarity0.41
COc1[nH]cncnc(Br)nc1Cl
C6H6BrClN4O
MolWeight263.94
TPSA63.69
logP1.63
QED0.84
SAscore3.96
Similarity0.4
Clc1nc(Br)ncnc[nH]c1-c1cnnc2nc[nH]c12
C10H6BrClN8
MolWeight351.96
TPSA108.92
logP1.68
QED0.69
SAscore4.1
Similarity0.39
Clc1cc2c(Cl)nc(Br)ncnc[nH]c-2n1
C8H4BrCl2N5
MolWeight318.9
TPSA67.35
logP2.58
QED0.81
SAscore3.98
Similarity0.38
ClC1=CNC=Nc2nc(Br)nc(Cl)c21
C7H3BrCl2N4
MolWeight291.89
TPSA50.17
logP2.38
QED0.59
SAscore4.13
Similarity0.37
Clc1nc(Br)ncnc[nH]c1C1C=N1
C7H5BrClN5
MolWeight272.94
TPSA66.82
logP1.57
QED0.85
SAscore4.7
Similarity0.37
Clc1nc(Br)nc2c1NC(Br)=NC=N2
C6H2Br2ClN5
MolWeight336.84
TPSA62.53
logP2.22
QED0.45
SAscore4.31
Similarity0.37
Clc1nc(Br)ncnc[nH]c1-c1nc[nH]c1Br
C8H5Br2ClN6
MolWeight377.86
TPSA83.14
logP3.02
QED0.8
SAscore4.16
Similarity0.36
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)233.46
???
Molecular Refractivity (MR)44.394
???
Volume135
???
Density1.729
???
pKa7.804
???
Check Acidbase
???
nHA3
???
nHD1
???
nRot0
???
nRing2
???
MaxRing9
???
nHet6
???
fChar0
???
nRig10
???
Flexibility0.0
???
Stereo Centers0
???
TPSA54.46
???
logS-3.476
???
logP1.769
???
Medicinal Chemistry
QED0.557
???
SAscore3.227
???
SCscore2.584
???
Fsp30.0
???
NPscore-0.763
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.889
???
MDCK Permeability-1.0e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB59.149%
???
VD4.46
???
BBB Penetration++
???
Fu49.128%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL1.159
???
T1/20.008
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization++
???
Carcinogencity++
???
Eye Corrosion--
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors0.182
???
IGC501.153
???
LC50FM4.062
???
LC50DM10.448
???
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 Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule5 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???