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O=NSC1C(O)C(OP)OC(C(=O)O)C1OC1OC(C(=O)O)C(P)C(O)C1O
O=NSC1C(O)C(OP)OC(C(=O)O)C1OC1OC(C(=O)O)C(P)C(O)C1O
Optimized 10
CC1(C)OC(OC2C(O)C(C(=O)O)O[C@H](OP)[C@H]2C(=O)O)C(c2nccs2)O1
C15H20NO10PS
MolWeight437.36
TPSA153.87
logP0.36
QED0.53
SAscore5.04
Similarity0.35
CC1C(OC2OC(C(=O)O)C(P)CC2ON=O)CCC1C(=O)O
C13H20NO8P
MolWeight349.28
TPSA131.72
logP1.01
QED0.41
SAscore5.25
Similarity0.32
COC1OC(C(=O)N2CC[C@@H]3[C@@H](C(=O)O)CS[C@H]3C2=O)C(SN=O)C1O
C14H18N2O8S2
MolWeight406.44
TPSA142.8
logP-0.31
QED0.35
SAscore5.32
Similarity0.32
O=NSC1C(Oc2ccc(C(=O)O)c(Cl)c2)N=C(C(=O)O)OC(OP)C1O
C13H12ClN2O9PS
MolWeight438.74
TPSA164.31
logP1.53
QED0.32
SAscore5.02
Similarity0.31
C=C(C)SC1C(O)C(N=O)OC(C)C(OC2OC(OCCNC)C(O)C2C)C1O
C18H32N2O8S
MolWeight436.53
TPSA139.07
logP0.15
QED0.29
SAscore5.48
Similarity0.31
COC1OC(C(=O)O)C(OCCN2CCC(O)(C(=O)O)C2)C(ON=O)C1O
C14H22N2O11
MolWeight394.33
TPSA184.65
logP-2.22
QED0.24
SAscore4.71
Similarity0.29
COC1OC(C(=O)O)C(c2cc(=O)c3nc(C4CC4)ccc3o2)C(SN=O)C1O
C18H18N2O8S
MolWeight422.42
TPSA148.52
logP1.75
QED0.52
SAscore4.85
Similarity0.28
COC(SC1CCCCC1ONSC1C(C(=O)O)OC(C(=O)O)C1O)C(=O)O
C15H23NO10S2
MolWeight441.48
TPSA171.85
logP-0.08
QED0.17
SAscore5.21
Similarity0.28
CC(O[C@@H]1CCOC(O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H]2O)[C@H]1C(=O)OC#N)c1ccccc1
C20H23NO10
MolWeight437.4
TPSA164.77
logP0.07
QED0.39
SAscore4.67
Similarity0.28
CC1(C)C(OCC(=O)O[C@@H](CP)[C@@H](O)CCC(=O)O)OC(C(=O)O)C(P)C1O
C16H28O10P2
MolWeight442.34
TPSA159.82
logP-0.54
QED0.26
SAscore5.27
Similarity0.26
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)463.29
???
Molecular Refractivity (MR)96.954
???
Volume355
???
Density1.305
???
pKa5.502
???
Check Acidacid
???
nHA12
???
nHD5
???
nRot7
???
nRing2
???
MaxRing6
???
nHet16
???
fChar0
???
nRig15
???
Flexibility0.467
???
Stereo Centers12
???
TPSA201.64
???
logS-1.168
???
logP-2.093
???
Medicinal Chemistry
QED0.156
???
SAscore5.776
???
SCscore3.317
???
Fsp30.833
???
NPscore0.883
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.158
???
MDCK Permeability-6.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA---
???
F20%+++
???
F30%---
???
Distribution
PPB37.313%
???
VD0.204
???
BBB Penetration---
???
Fu36.247%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL0.494
???
T1/20.132
???
Toxicity
hERG Blockers+
???
H-HT--
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.189
???
IGC501.802
???
LC50FM5.0
???
LC50DM5.859
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule3 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???