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CN(C)CCO[P@@](=O)(O)OP(=O)(O)O
CN(C)CCO[P@@](=O)(O)OP(=O)(O)O
Optimized 10
CN(C)CCO[P@@](=O)(O)OP(=O)(O)OC1CC1
C7H17NO7P2
MolWeight289.05
TPSA105.53
logP-0.45
QED0.64
SAscore3.6
Similarity0.61
CN(C)CCOP(=O)(O)OCC(=O)O
C6H14NO6P
MolWeight227.06
TPSA96.3
logP-0.78
QED0.58
SAscore3.06
Similarity0.54
CN(C)CCO[P@@](=O)(O)OP(=O)(O)c1ccccc1
C10H17NO6P2
MolWeight309.05
TPSA96.3
logP0.08
QED0.73
SAscore3.44
Similarity0.54
CN(C)CCO[P@@](=O)(O)OP(=O)(O)Oc1cccs1
C8H15NO7P2S
MolWeight331.0
TPSA105.53
logP0.67
QED0.7
SAscore3.83
Similarity0.54
CN(C)CCOP(=O)(O)Oc1ccco1
C8H14NO5P
MolWeight235.06
TPSA72.14
logP0.28
QED0.75
SAscore3.47
Similarity0.43
CN(C)CCOP(=O)(O)OP(=O)(O)OCc1ccc(F)cc1C1CC1
C14H22FNO7P2
MolWeight397.09
TPSA105.53
logP2.23
QED0.58
SAscore3.51
Similarity0.42
CN(C)CCOP(=O)(O)OP(=O)(O)Oc1ccc(F)c2c1CCSC2
C13H20FNO7P2S
MolWeight415.04
TPSA105.53
logP2.38
QED0.62
SAscore3.89
Similarity0.41
CN(C)CCOP(=O)(O)OC1CCOP(=O)(O)OC1
C8H19NO8P2
MolWeight319.06
TPSA114.76
logP-1.28
QED0.68
SAscore4.37
Similarity0.41
CN(C)CCOP(=O)(O)OC(c1ccc(F)cc1)c1ccccc1Cl
C17H20ClFNO4P
MolWeight387.08
TPSA59.0
logP3.28
QED0.69
SAscore3.16
Similarity0.28
CN(C)CCO[P@@](=O)(O)OC(C)(c1ccc(Cl)cc1)c1ccccc1Cl
C18H22Cl2NO4P
MolWeight417.07
TPSA59.0
logP4.15
QED0.62
SAscore3.3
Similarity0.28
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)249.1
???
Molecular Refractivity (MR)47.46
???
Volume196
???
Density1.271
???
pKa7.695
???
Check Acidacid
???
nHA5
???
nHD3
???
nRot6
???
nRing0
???
MaxRing0
???
nHet10
???
fChar0
???
nRig2
???
Flexibility3.0
???
Stereo Centers1
???
TPSA116.53
???
logS1.132
???
logP-0.226
???
Medicinal Chemistry
QED0.553
???
SAscore3.246
???
SCscore2.931
???
Fsp31.0
???
NPscore0.731
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.027
???
MDCK Permeability-2.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA--
???
F20%+++
???
F30%+++
???
Distribution
PPB34.422%
???
VD0.777
???
BBB Penetration++
???
Fu93.030%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.785
???
T1/20.013
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion-
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors-0.225
???
IGC50-0.398
???
LC50FM3.51
???
LC50DM9.984
???
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 Rule2 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???