BackBack |Pangu Molecule Optimizer
CC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
CC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
Optimized 10
CC(O)CC(=O)SCCNC(=O)CC(C)(C)[C@H](O)OP(=O)(O)n1cnc2c(N)ncnc21
C17H27N6O7PS
MolWeight490.14
TPSA202.78
logP0.21
QED0.16
SAscore4.61
Similarity0.45
CC(O)CC(=O)SCCNC(=O)CC(C)(C)[C@H](O)O[C@H]1Oc2c(N)ncnc2S1
C17H26N4O6S2
MolWeight446.13
TPSA156.89
logP1.0
QED0.23
SAscore4.77
Similarity0.35
CC(O)CC(=O)SCCNC(=O)[C@H](O)C(C)(C)CO[C@H]1OC(=O)NC(=O)[C@@H]1O
C16H26N2O9S
MolWeight422.14
TPSA171.49
logP-1.1
QED0.26
SAscore4.53
Similarity0.34
CC(O)CC(=O)SCCNC(=O)[C@H](O)C(C)(C)COC1=Nc2c(Cl)cccc21
C19H25ClN2O5S
MolWeight428.12
TPSA108.22
logP2.43
QED0.52
SAscore4.03
Similarity0.32
CC(O)CC(=O)SCCNC(=O)[C@H](O)COC1=Nc2c(N)ncnc21
C14H19N5O5S
MolWeight369.11
TPSA160.02
logP-1.24
QED0.42
SAscore4.23
Similarity0.31
CC(O)CC(=O)SCCNC(=O)[C@H](O)COP(=O)(O)OC(C)(C)C
C13H26NO8PS
MolWeight387.11
TPSA142.39
logP-0.64
QED0.31
SAscore4.13
Similarity0.31
CC(O)CC(=O)SCCNC(=O)CC(C)(C)[C@H](O)Oc1nc2c(N)cccc2s1
C19H27N3O5S2
MolWeight441.14
TPSA134.77
logP2.14
QED0.25
SAscore4.04
Similarity0.29
CC(O)CC(=O)SCCNC(=O)CCNS(=O)(=O)[C@H](C)c1cc2cc(Cl)nc(N)c2o1
C18H25ClN4O6S2
MolWeight492.09
TPSA164.62
logP1.29
QED0.27
SAscore4.07
Similarity0.29
CC(O)CC(=O)SCCNC(=O)[C@H](O)C(C)(C)C1CC1
C14H25NO4S
MolWeight303.15
TPSA86.63
logP0.86
QED0.58
SAscore3.78
Similarity0.27
CC(O)CC(=O)SCCNC(=O)CC(C)(C)[C@@H](O)CON=CNc1ccc(Cl)cc1
C20H30ClN3O5S
MolWeight459.16
TPSA120.25
logP2.12
QED0.15
SAscore4.0
Similarity0.27
Total 288097 visits to this website since August 23rd, 2021
©2021 Huaweicloud.com 版权所有免责声明数据来源声明
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)853.63
???
Molecular Refractivity (MR)183.396
???
Volume684
???
Density1.248
???
pKa5.597
???
Check Acidacid
???
nHA20
???
nHD10
???
nRot21
???
nRing3
???
MaxRing9
???
nHet29
???
fChar0
???
nRig21
???
Flexibility1.0
???
Stereo Centers8
???
TPSA383.86
???
logS-2.797
???
logP-1.564
???
Medicinal Chemistry
QED0.05
???
SAscore5.307
???
SCscore2.795
???
Fsp30.68
???
NPscore0.561
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule1 alert(s)
???
Absorption
Caco-2 Permeability-0.404
???
MDCK Permeability-2.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB48.500%
???
VD0.313
???
BBB Penetration---
???
Fu18.665%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate---
???
Excretion
CL1.937
???
T1/20.443
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization--
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.599
???
IGC501.478
???
LC50FM4.799
???
LC50DM3.762
???
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 Rule5 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule3 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor---
???