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O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccc(F)c(F)c2)n2nnc3ccccc32)cc1
O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccc(F)c(F)c2)n2nnc3ccccc32)cc1
Optimized 10
O=P(O)(O)C(F)(F)c1ccc(CC(c2ccccc2)(c2ccc(F)c(F)c2)N2N=N2)cc1
C21H16F4N3O3P
MolWeight465.09
TPSA85.26
logP5.17
QED0.37
SAscore3.51
Similarity0.53
N=NC(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(c1ccccc1)c1ccc(F)c(F)c1
C21H17F4N2O3P
MolWeight452.09
TPSA93.74
logP3.87
QED0.24
SAscore3.46
Similarity0.51
O=P(O)(O)C(F)(F)c1ccc(CC(c2ccc(F)cc2)(c2ccc(C(F)F)cc2)n2nnnn2)cc1
C22H17F5N5O3P
MolWeight525.1
TPSA114.02
logP4.58
QED0.26
SAscore3.76
Similarity0.45
O=C(O)C(O)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)c1ccc(F)c(F)c1
C16H13F4O6P
MolWeight408.04
TPSA115.06
logP1.17
QED0.43
SAscore3.21
Similarity0.45
O=P(O)(O)C(F)(F)c1ccc(CC([CH]c2ccccc2)c2ccc(F)c(F)c2)cc1
C22H18F4O3P
MolWeight437.09
TPSA57.53
logP4.68
QED0.36
SAscore3.21
Similarity0.44
O=P(O)(O)C(F)(F)c1ccc(CC2(c3ccc(F)c(F)c3)N=NNNc3ccccc32)cc1
C21H17F4N4O3P
MolWeight480.1
TPSA106.31
logP4.88
QED0.3
SAscore3.77
Similarity0.43
O=P(O)(O)C(F)(F)c1ccc(CC(c2ccc(F)c(F)c2)(c2ccco2)N2CCOCC2)cc1
C23H22F4NO5P
MolWeight499.12
TPSA83.14
logP4.68
QED0.37
SAscore3.6
Similarity0.42
O=C1c2cnnn2C1(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)c1ccc(F)c(F)c1
C18H12F4N3O4P
MolWeight441.05
TPSA105.31
logP2.81
QED0.47
SAscore3.72
Similarity0.41
Cc1nnn(C(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)c2ccc(F)c(F)c2)n1
C17H15F4N4O3P
MolWeight430.08
TPSA101.13
logP3.11
QED0.46
SAscore3.39
Similarity0.39
Cn1nnn(C(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)c2ccc(F)c(F)c2)c1=O
C17H15F4N4O4P
MolWeight446.08
TPSA110.24
logP2.06
QED0.44
SAscore3.41
Similarity0.39
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)685.45
???
Molecular Refractivity (MR)153.13
???
Volume525
???
Density1.306
???
pKa3.664
???
Check Acidacid
???
nHA5
???
nHD4
???
nRot10
???
nRing5
???
MaxRing9
???
nHet17
???
fChar0
???
nRig30
???
Flexibility0.333
???
Stereo Centers0
???
TPSA145.77
???
logS-4.244
???
logP6.393
???
Medicinal Chemistry
QED0.098
???
SAscore3.374
???
SCscore3.929
???
Fsp30.172
???
NPscore-0.745
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.172
???
MDCK Permeability-2.1e-05
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA-
???
F20%--
???
F30%--
???
Distribution
PPB100.000%
???
VD0.359
???
BBB Penetration---
???
Fu2.222%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor+
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate--
???
Excretion
CL1.721
???
T1/20.986
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.139
???
IGC502.333
???
LC50FM5.717
???
LC50DM4.804
???
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 Rule3 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule2 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor++
???
HIV inhibitor---
???