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CC1=NN(c2ccc3c(c2)CCCC3)C(=O)/C1=N\Nc1cccc(-c2ccc(C(=O)O)o2)c1O
CC1=NN(c2ccc3c(c2)CCCC3)C(=O)/C1=N\Nc1cccc(-c2ccc(C(=O)O)o2)c1O
Optimized 10
CC1=NN(c2ccc3c(c2)CCCC3)C(=O)/C1=N\Nc1ccc(C(=O)O)o1
C19H18N4O4
MolWeight366.13
TPSA107.5
logP3.13
QED0.81
SAscore2.88
Similarity0.71
CC1=NN(c2ccc3c(c2)CCCC3)C(=O)/C1=N\Nc1cccc(-c2ccc(C(=O)O)s2)c1C(=O)O
C26H22N4O5S
MolWeight502.13
TPSA131.66
logP4.89
QED0.41
SAscore2.93
Similarity0.7
CC1=NN(c2cccc(CO)c2)C(=O)/C1=N\Nc1cccc(-c2ccc(C(=O)O)o2)c1O
C22H18N4O6
MolWeight434.12
TPSA147.96
logP2.88
QED0.34
SAscore2.78
Similarity0.7
CC(=O)c1c(N/N=C2\C(=O)N(c3ccc4c(c3)CCCO4)N=C2C)cccc1-c1ccc(C(=O)O)o1
C26H22N4O6
MolWeight486.15
TPSA133.8
logP4.72
QED0.39
SAscore2.99
Similarity0.69
CC1=NN(c2ccc3c(c2)CCCC3)C(=O)/C1=N\Nc1cccc(C(=O)NC2CC2)c1O
C24H25N5O3
MolWeight431.2
TPSA106.39
logP3.93
QED0.5
SAscore2.67
Similarity0.65
CC1=NN(c2ccc3c(c2)CCCC3)C(=O)/C1=N\Nc1ccc(-c2ccco2)c(O)c1
C24H22N4O3
MolWeight414.17
TPSA90.43
logP4.94
QED0.6
SAscore2.76
Similarity0.63
CC1=NN(c2ccc3c(c2)CCCC3)C(=O)/C1=N\Nc1ccc(C2=CC(=O)OC2)o1
C22H20N4O4
MolWeight404.15
TPSA96.5
logP3.31
QED0.62
SAscore3.31
Similarity0.59
CC1=NN(c2ccc3c(c2)CCCC3)C(=O)/C1=N\Nc1cccc(C2=CC(=O)OC2)c1
C24H22N4O3
MolWeight414.17
TPSA83.36
logP4.06
QED0.61
SAscore2.87
Similarity0.58
CC1=NN(c2ccc3c(c2)CCCC3)/C1=N\Nc1ccc(C(=O)O)o1
C18H18N4O3
MolWeight338.14
TPSA90.43
logP3.49
QED0.83
SAscore3.07
Similarity0.58
CC1=NN(c2ccc3c(c2)CCCC3)C(=O)/C1=N\NC1=CC=CC(c2ccc(O)o2)C1
C24H24N4O3
MolWeight416.18
TPSA90.43
logP4.46
QED0.73
SAscore3.92
Similarity0.57
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)458.47
???
Molecular Refractivity (MR)127.505
???
Volume398
???
Density1.152
???
pKa5.848
???
Check Acidacid
???
nHA7
???
nHD3
???
nRot5
???
nRing5
???
MaxRing10
???
nHet9
???
fChar0
???
nRig30
???
Flexibility0.167
???
Stereo Centers0
???
TPSA127.73
???
logS-4.15
???
logP4.42
???
Medicinal Chemistry
QED0.384
???
SAscore2.847
???
SCscore4.571
???
Fsp30.2
???
NPscore-1.036
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS1 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.178
???
MDCK Permeability2.2e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB78.610%
???
VD0.389
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.103
???
T1/20.84
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI-
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.257
???
IGC502.43
???
LC50FM5.898
???
LC50DM6.933
???
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 Rule5 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule7 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???