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CN(CC(=O)O)C(=N)NP(=O)(O)O
CN(CC(=O)O)C(=N)NP(=O)(O)O
Optimized 10
CN(CC(=O)O)C(=N)NP(=O)(O)C1CC1
C7H14N3O4P
MolWeight235.07
TPSA113.72
logP-0.81
QED0.31
SAscore4.1
Similarity0.63
CN(CC(=O)O)C(=N)NP(=O)(O)C(=O)N1C=C(Cl)C1
C8H12ClN4O5P
MolWeight310.02
TPSA134.03
logP-0.85
QED0.33
SAscore4.41
Similarity0.51
CN(CC(=O)O)C(=N)NP(=O)(O)C1CCC(C(=O)O)=CS1
C10H16N3O6PS
MolWeight337.05
TPSA151.02
logP-0.83
QED0.27
SAscore4.71
Similarity0.47
CC1=CC=CN(P(=O)(O)NC(=N)N(C)CC(=O)O)CC1
C11H19N4O4P
MolWeight302.11
TPSA116.96
logP-1.16
QED0.34
SAscore4.44
Similarity0.47
CN(CC(=O)O)C(=N)NP(=O)(O)c1cn(-c2ccccc2)cn1
C13H16N5O4P
MolWeight337.09
TPSA131.54
logP-1.09
QED0.35
SAscore3.73
Similarity0.4
CN(CC(=O)O)C(=N)NP(=O)(O)C1CCC(C)(c2ccccc2)C1
C16H24N3O4P
MolWeight353.15
TPSA113.72
logP0.69
QED0.37
SAscore4.29
Similarity0.39
CC1CC=C(C(=N)OP(=O)(O)O)N(C(=N)N(C)CC(=O)O)C1
C11H19N4O6P
MolWeight334.1
TPSA158.24
logP-1.28
QED0.28
SAscore4.3
Similarity0.37
CN(CC(=O)O)C(=N)N[C@@]1(CC(=O)O)CCS(=O)(=O)C1
C10H17N3O6S
MolWeight307.08
TPSA147.86
logP-1.61
QED0.36
SAscore3.85
Similarity0.35
CN(CC(=O)O)c1ncccc1CN=C(NC1CC1)C(=N)NP(=O)(O)O
C14H21N6O5P
MolWeight384.13
TPSA171.23
logP-1.11
QED0.21
SAscore3.53
Similarity0.34
CN(CC(=O)O)C(=O)NS(=O)(=O)C(C)(C)c1cccs1
C11H16N2O5S2
MolWeight320.05
TPSA103.78
logP0.9
QED0.84
SAscore3.0
Similarity0.25
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)211.04
???
Molecular Refractivity (MR)43.17
???
Volume169.24
???
Density1.25
???
Check Acidacid
???
nHA3
???
nHD5
???
nRot5
???
nRing0
???
MaxRing0
???
nHet9
???
fChar0
???
nRig3
???
Flexibility1.67
???
Stereo Centers0
???
TPSA133.95
???
logS-0.706
???
logP-1.838
???
Medicinal Chemistry
QED0.22
???
SAscore3.46
???
SCscore2.937
???
Fsp30.5
???
NPscore0.77
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-1.213
???
MDCK Permeability-0.0
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA--
???
F20%---
???
F30%---
???
Distribution
PPB0.000%
???
VD0.505
???
BBB Penetration---
???
Fu100.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL3.943
???
T1/20.0
???
Toxicity
hERG Blockers---
???
H-HT---
???
DILI--
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.009
???
IGC50-0.871
???
LC50FM3.758
???
LC50DM6.525
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???