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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
O=NSC1C(O)C(CO)OC(C(F)(F)F)C1OC1CC(O)C(O)C(C(=O)O)O1
C13H18F3NO10S
MolWeight437.35
TPSA175.34
logP-1.24
QED0.25
SAscore5.24
Similarity0.41
O=NSC1C(O)C(OP)OC(C(=O)O)C1OC(=O)Cn1ncnc1C(F)(F)F
C11H12F3N4O8PS
MolWeight448.27
TPSA162.43
logP-0.03
QED0.25
SAscore5.17
Similarity0.41
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
O=NSC(O)c1nc(C(=O)O)c(OC2OC(C(=O)O)C(O)C(O)C2O)cc1S
C13H14N2O11S2
MolWeight438.39
TPSA216.3
logP-1.25
QED0.12
SAscore4.89
Similarity0.35
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=N[C@H]1[C@@H](C2CC(C(=O)O)CCO2)O[C@@H](C(=O)O)[C@@H](O)[C@@H]1OC1(OP)CC1
C15H22NO10P
MolWeight407.31
TPSA161.18
logP-0.1
QED0.29
SAscore5.25
Similarity0.31
O=NSC1C(O)C(OP)C(C(=O)O)C1c1nc(C(F)F)nc(O)c1C(=O)O
C12H12F2N3O8PS
MolWeight427.28
TPSA179.5
logP0.94
QED0.28
SAscore5.33
Similarity0.31
COC1OC(C(=O)O)C(OC(F)(F)c2cc(C(C)(C)C)ccn2)C(SN=O)C1O
C17H22F2N2O7S
MolWeight436.43
TPSA127.54
logP2.41
QED0.49
SAscore4.82
Similarity0.3
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
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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---
???