BackBack |Pangu Molecule Optimizer
C[C@H](O)Cn1cnc2c(N)ncnc21
C[C@H](O)Cn1cnc2c(N)ncnc21
Optimized 10
C=NC=CN=c1c2ncnc(N)c2ncn1C[C@H](C)O
C12H15N7O
MolWeight273.13
TPSA114.57
logP-0.19
QED0.75
SAscore4.3
Similarity0.56
Cc1cccnc2c(cnc1N)ncn2C[C@H](C)O
C13H17N5O
MolWeight259.14
TPSA89.85
logP0.49
QED0.85
SAscore3.39
Similarity0.48
C[C@H](O)Cn1cnc2c(N)nc(-c3ccccc3)nc21
C14H15N5O
MolWeight269.13
TPSA89.85
logP1.33
QED0.75
SAscore2.68
Similarity0.48
C[C@H](O)CN1CCC1Nc1ncc2ncnc(N)c2n1
C12H17N7O
MolWeight275.15
TPSA113.08
logP-0.25
QED0.7
SAscore3.8
Similarity0.43
Cc1ncnc2c1ncn2C[C@@H](O)Cc1ncnc(N)c1N=CNC[C@H](C)O
C17H23N9O2
MolWeight385.2
TPSA160.25
logP-0.54
QED0.3
SAscore4.24
Similarity0.42
Cc1nc(N)c2ncn(C[C@H]3CCCN3C[C@H](C)O)c2n1
C14H22N6O
MolWeight290.19
TPSA93.09
logP0.21
QED0.85
SAscore3.44
Similarity0.4
C[C@H](O)CN1C=Nc2c(N)ncnc2C1=CC=CO
C12H15N5O2
MolWeight261.12
TPSA107.86
logP0.36
QED0.7
SAscore4.43
Similarity0.39
Cc1ncnc2c1ncn2-c1nnc(-c2cccnc2N)n1C[C@H](C)O
C16H17N9O
MolWeight351.16
TPSA133.45
logP0.19
QED0.55
SAscore3.44
Similarity0.38
C[C@H](O)Cn1cncc(N)cnc2c(-n3ccnc3N)c(F)ncc(Cl)ncnc21
C17H18ClFN10O
MolWeight432.13
TPSA159.47
logP1.25
QED0.56
SAscore4.28
Similarity0.37
Cc1nncn1Cc1ncnc(N)c1N=CNC[C@H](C)O
C12H18N8O
MolWeight290.16
TPSA127.13
logP-0.32
QED0.49
SAscore4.14
Similarity0.36
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)193.21
???
Molecular Refractivity (MR)51.416
???
Volume171
???
Density1.13
???
pKa7.089
???
Check Acidbase
???
nHA6
???
nHD2
???
nRot2
???
nRing2
???
MaxRing9
???
nHet6
???
fChar0
???
nRig10
???
Flexibility0.2
???
Stereo Centers1
???
TPSA89.85
???
logS-1.539
???
logP-0.211
???
Medicinal Chemistry
QED0.688
???
SAscore2.925
???
SCscore2.909
???
Fsp30.375
???
NPscore-0.492
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule1 alert(s)
???
Absorption
Caco-2 Permeability0.614
???
MDCK Permeability-2.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB3.826%
???
VD1.153
???
BBB Penetration-
???
Fu87.263%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.551
???
T1/20.151
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors0.419
???
IGC50-1.591
???
LC50FM2.524
???
LC50DM9.623
???
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 Rule2 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---
???