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O=P(O)(O)OCCCc1c[nH]c2ccc(F)cc12
O=P(O)(O)OCCCc1c[nH]c2ccc(F)cc12
Optimized 10
O=c1c(CCCOP(=O)(O)O)c[nH]c2ccc(F)cc12
C12H13FNO5P
MolWeight301.05
TPSA99.62
logP0.63
QED0.58
SAscore2.52
Similarity0.84
O=P(O)(O)OCCCc1c[nH]c2ccc(-c3c[nH]c4ccc(F)cc34)cc12
C19H18FN2O4P
MolWeight388.1
TPSA98.34
logP3.62
QED0.29
SAscore2.58
Similarity0.65
O=P(O)(O)OCCCc1c[nH]c2ccc(-c3nn[nH]n3)cc12
C12H14N5O4P
MolWeight323.08
TPSA137.01
logP0.59
QED0.4
SAscore2.67
Similarity0.64
O=P(O)(O)OCCCc1c[nH]c2ccc(F)cc2c1=Nc1ccc(F)cc1
C18H17F2N2O4P
MolWeight394.09
TPSA94.91
logP3.1
QED0.44
SAscore2.82
Similarity0.62
O=C(c1ccc2[nH]cc(CCCOP(=O)(O)O)c2c1)N1CCOCC1
C16H21N2O6P
MolWeight368.11
TPSA112.09
logP0.55
QED0.53
SAscore2.44
Similarity0.57
O=P(O)(O)OCCCC1=CNc2ccc(F)cc2C1Cc1c[nH]c2ccc(F)cc12
C21H21F2N2O4P
MolWeight434.12
TPSA94.58
logP4.53
QED0.31
SAscore3.55
Similarity0.55
O=c1[nH]cc(CCCOP(=O)(O)O)c(-c2ccc(F)cc2)c1Br
C14H14BrFNO5P
MolWeight404.98
TPSA99.62
logP1.86
QED0.51
SAscore2.69
Similarity0.55
O=P(O)(O)OCCCc1c[nH]c2ccc(Br)c(C3CC3)c12
C14H17BrNO4P
MolWeight373.01
TPSA82.55
logP3.23
QED0.53
SAscore2.84
Similarity0.54
O=P(O)(O)OCCCC1=CNc2ccc(F)cc2S1(=O)=O
C11H13FNO6PS
MolWeight337.02
TPSA112.93
logP0.92
QED0.55
SAscore3.37
Similarity0.53
O=P(O)(O)OCCCc1ccc(F)cc1-c1cc2ccncc2[nH]1
C16H16FN2O4P
MolWeight350.08
TPSA95.44
logP2.52
QED0.47
SAscore2.71
Similarity0.51
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)273.06
???
Molecular Refractivity (MR)64.57
???
Volume243.21
???
Density1.12
???
Check Acidacid
???
nHA2
???
nHD3
???
nRot5
???
nRing2
???
MaxRing9
???
nHet7
???
fChar0
???
nRig11
???
Flexibility0.45
???
Stereo Centers0
???
TPSA82.55
???
logS-1.67
???
logP1.505
???
Medicinal Chemistry
QED0.58
???
SAscore2.37
???
SCscore3.783
???
Fsp30.27
???
NPscore-0.09
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.03
???
MDCK Permeability0.0
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA++
???
F20%---
???
F30%+
???
Distribution
PPB65.761%
???
VD2.496
???
BBB Penetration+++
???
Fu37.253%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL7.995
???
T1/20.457
???
Toxicity
hERG Blockers---
???
H-HT---
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization-
???
Carcinogencity+++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.162
???
IGC500.381
???
LC50FM5.031
???
LC50DM5.75
???
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 Rule1 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???