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CC(C)CCO[P@@](=O)(O)OP(=O)(O)O
CC(C)CCO[P@@](=O)(O)OP(=O)(O)O
Optimized 10
CC(C)CCO[P@@](=O)(O)OP(=O)(O)c1cccs1
C9H16O6P2S
MolWeight314.01
TPSA93.06
logP1.74
QED0.75
SAscore3.89
Similarity0.57
CC(C)CCOP(=O)(O)OCC(C)(C)COP(=O)(O)O
C10H24O8P2
MolWeight334.09
TPSA122.52
logP2.06
QED0.52
SAscore3.49
Similarity0.56
CC(C)CCO[P@@](=O)(O)OP(=O)(O)c1ccc(Br)o1
C9H15BrO7P2
MolWeight375.95
TPSA106.2
logP2.64
QED0.7
SAscore3.98
Similarity0.55
CC(C)CCO[P@@](=O)(O)OP(=O)(O)N1CCOCC1
C9H21NO7P2
MolWeight317.08
TPSA105.53
logP0.69
QED0.68
SAscore3.83
Similarity0.54
CC(C)CCO[P@@](=O)(O)O[P@@](=O)(O)c1ccc(Cl)cc1Cl
C11H16Cl2O6P2
MolWeight375.98
TPSA93.06
logP3.47
QED0.7
SAscore3.59
Similarity0.5
CC(C)CCO[P@@](=O)(O)OP(=O)(O)OCC(C)CC1CCO[P@](=O)(O)O1
C12H27O11P3
MolWeight440.08
TPSA158.05
logP2.25
QED0.41
SAscore4.7
Similarity0.42
CC(C)CCOP(=O)(O)OCC(C)CCO[P@@](=O)(O)OC1CC1
C13H28O8P2
MolWeight374.13
TPSA111.52
logP3.17
QED0.47
SAscore3.9
Similarity0.41
CC(C)CCO[P@@](=O)(O)c1ccco1
C9H15O4P
MolWeight218.07
TPSA59.67
logP1.22
QED0.77
SAscore3.53
Similarity0.38
CC(C)CCOP(=O)(O)OO[SH](=O)(O)OC1CCSCC1
C10H23O8PS2
MolWeight366.06
TPSA111.52
logP0.97
QED0.24
SAscore4.7
Similarity0.37
CC(C)CCOP(=O)(O)OCC(C)CCO[P]1(=O)(O)OCCO1
C12H27O9P2
MolWeight377.11
TPSA120.75
logP1.56
QED0.52
SAscore4.68
Similarity0.35
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)248.11
???
Molecular Refractivity (MR)48.361
???
Volume200
???
Density1.241
???
pKa7.765
???
Check Acidacid
???
nHA4
???
nHD3
???
nRot6
???
nRing0
???
MaxRing0
???
nHet9
???
fChar0
???
nRig2
???
Flexibility3.0
???
Stereo Centers1
???
TPSA113.29
???
logS0.079
???
logP1.259
???
Medicinal Chemistry
QED0.606
???
SAscore3.184
???
SCscore2.699
???
Fsp31.0
???
NPscore1.177
???
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 Permeability0.456
???
MDCK Permeability-9.7e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+
???
F20%+++
???
F30%+++
???
Distribution
PPB63.739%
???
VD0.7
???
BBB Penetration++
???
Fu63.431%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.824
???
T1/20.197
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion-
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors-0.119
???
IGC500.439
???
LC50FM4.183
???
LC50DM10.541
???
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 Rule0 alert(s)
???
SureChEMBL Rule2 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???