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CCO[P@@](=O)(O)N(CC)CC
CCO[P@@](=O)(O)N(CC)CC
Optimized 10
CCO[P@@](=O)(O)N(CC)CCCCO
C8H20NO4P
MolWeight225.11
TPSA70.0
logP0.46
QED0.48
SAscore3.5
Similarity0.55
CCOP(=O)(O)N(CC)CC1CCOCC1
C10H22NO4P
MolWeight251.13
TPSA59.0
logP1.19
QED0.73
SAscore3.52
Similarity0.47
CCO[P@@](=O)(O)N(CC)Cc1ccc(OC)cc1
C12H20NO4P
MolWeight273.11
TPSA59.0
logP1.92
QED0.77
SAscore2.92
Similarity0.45
CCOP(=O)(O)N(CC)c1cc(CC)c(F)cn1
C11H18FN2O3P
MolWeight276.1
TPSA62.66
logP1.65
QED0.81
SAscore3.75
Similarity0.41
CCO[P@@](=O)(O)N(CC)CCCCO[P@](=O)(O)n1cc(Cl)nn1
C10H21ClN4O6P2
MolWeight390.06
TPSA127.01
logP1.02
QED0.43
SAscore4.59
Similarity0.34
CCO[P@@](=O)(CC)N(CC)CCCCO[P@@](=O)(O)N(CC)CCC1CCOC1
C18H40N2O6P2
MolWeight442.24
TPSA88.54
logP3.58
QED0.28
SAscore4.55
Similarity0.33
CCOP(=O)(O)N(CC)CCCCOS(=O)(=O)N1CCN(S(=O)(=O)CC)CC1
C14H32N3O8PS2
MolWeight465.14
TPSA133.76
logP0.08
QED0.3
SAscore3.69
Similarity0.32
CCO[P@@](=O)(O)N(CC)CCCCOP(=O)(O)N1CCS(=O)(=O)CC1
C12H28N2O8P2S
MolWeight422.1
TPSA133.68
logP0.21
QED0.37
SAscore4.41
Similarity0.32
CCOP(=O)(O)N1CCCCCN(P(=O)(CC)OCC)CC1
C13H30N2O5P2
MolWeight356.16
TPSA79.31
logP2.02
QED0.7
SAscore4.66
Similarity0.26
CCOC1(O)CC(=O)N(CC)CN([P@@](=O)(O)OCC)CC1CC
C14H29N2O6P
MolWeight352.18
TPSA99.54
logP0.95
QED0.53
SAscore4.68
Similarity0.25
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)181.09
???
Molecular Refractivity (MR)44.37
???
Volume169.53
???
Density1.07
???
Check Acidacid
???
nHA2
???
nHD1
???
nRot5
???
nRing0
???
MaxRing0
???
nHet5
???
fChar0
???
nRig1
???
Flexibility5.0
???
Stereo Centers1
???
TPSA49.77
???
logS0.407
???
logP0.536
???
Medicinal Chemistry
QED0.65
???
SAscore3.65
???
SCscore2.114
???
Fsp31.0
???
NPscore-0.14
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.021
???
MDCK Permeability-0.0
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%-
???
Distribution
PPB32.343%
???
VD0.827
???
BBB Penetration+++
???
Fu95.501%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL2.275
???
T1/20.178
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD---
???
Skin Sensitization+++
???
Carcinogencity--
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors-0.184
???
IGC50-0.387
???
LC50FM2.864
???
LC50DM4.895
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???