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Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[W](=O)(O)O)[C@H](O)[C@H]1O
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[W](=O)(O)O)[C@H](O)[C@H]1O
Optimized 10
Nc1ncnc2c1ncn2[C@H]1O[C@@H](COc2ccccc2)[C@H](O)[C@H]1O
C16H17N5O4
MolWeight343.13
TPSA128.54
logP0.16
QED0.61
SAscore3.4
Similarity0.61
[CH]OC[C@H]1CO[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O1
C11H13N5O4
MolWeight279.1
TPSA117.54
logP-1.24
QED0.76
SAscore4.35
Similarity0.5
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CC(=O)O)CC[C@H]1O
C12H15N5O4
MolWeight293.11
TPSA136.38
logP-0.76
QED0.71
SAscore3.62
Similarity0.49
CC1CC(n2cnc3c(N)ncnc32)O[C@H]1COP(=O)(O)O
C11H16N5O5P
MolWeight329.09
TPSA145.61
logP-0.35
QED0.68
SAscore3.84
Similarity0.48
CC[C@@H]1C[C@H]1n1cnc2c(N)ncnc21
C10H13N5
MolWeight203.12
TPSA69.62
logP1.38
QED0.8
SAscore3.39
Similarity0.41
Nc1ncnc2c1ncn2[C@H]1CN(C(=O)COC(F)F)CC1O
C12H14F2N6O3
MolWeight328.11
TPSA119.39
logP-0.29
QED0.77
SAscore3.65
Similarity0.38
Nc1ncnc2c1ncn2[C@@H]1COCC=CO1
C10H11N5O2
MolWeight233.09
TPSA88.08
logP-0.04
QED0.77
SAscore3.71
Similarity0.36
Nc1ncnc2c1ncn2C[C@@H](O)C1CC1
C10H13N5O
MolWeight219.11
TPSA89.85
logP0.22
QED0.77
SAscore3.06
Similarity0.35
Nc1ncnc2c1nc1n2[CH]O[C@@H](COC=O)CO[C@H]1O
C11H12N5O5
MolWeight294.08
TPSA134.61
logP-1.95
QED0.68
SAscore4.65
Similarity0.32
Nc1ncnc2c1ncn2[CH]O[C@@H](COC=O)C1CC1
C12H14N5O3
MolWeight276.11
TPSA105.15
logP0.4
QED0.73
SAscore4.05
Similarity0.32
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)500.09
???
Molecular Refractivity (MR)66.735
???
Volume277
???
Density1.805
???
pKa4.498
???
Check Acidacid
???
nHA10
???
nHD5
???
nRot4
???
nRing3
???
MaxRing9
???
nHet13
???
fChar0
???
nRig16
???
Flexibility0.25
???
Stereo Centers4
???
TPSA186.07
???
logS-2.441
???
logP-2.727
???
Medicinal Chemistry
QED0.294
???
SAscore4.486
???
SCscore2.91
???
Fsp30.5
???
NPscore0.923
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule1 alert(s)
???
Absorption
Caco-2 Permeability-0.094
???
MDCK Permeability-6.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB47.089%
???
VD1.455
???
BBB Penetration-
???
Fu17.615%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL0.99
???
T1/20.188
???
Toxicity
hERG Blockers--
???
H-HT--
???
DILI++
???
AMES Toxicity--
???
FDAMDD--
???
Skin Sensitization--
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.038
???
IGC501.156
???
LC50FM4.257
???
LC50DM5.781
???
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 Rule1 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???