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CC(=O)[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1
CC(=O)[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1
Optimized 10
CC(=O)[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)C(C)C)c2)cc1
C23H26N2O8S
MolWeight490.14
TPSA166.94
logP1.6
QED0.35
SAscore2.87
Similarity0.84
CC(=O)[C@H](CC(=O)O)NC(=O)c1ccc(CN(C)C(=O)c2ccc(O)c(C(=O)O)c2)cc1
C22H22N2O8
MolWeight442.14
TPSA161.31
logP1.15
QED0.45
SAscore2.69
Similarity0.69
CC(=O)[C@H](CC(=O)O)NC(=O)c1ccc(CN=C2C=C(O)C(C(=O)O)=C2)cc1
C19H18N2O7
MolWeight386.11
TPSA153.36
logP0.62
QED0.52
SAscore3.3
Similarity0.57
CC(=O)[C@H](CC(=O)O)NC(=O)c1ccc(-c2ccc(O)c(Cl)c2)cc1
C18H16ClNO5
MolWeight361.07
TPSA103.7
logP2.21
QED0.73
SAscore2.46
Similarity0.56
CC(=O)[C@H](CC(=O)O)NC(=O)c1ccc(CSc2ccc(O)c(C(C)(C)C)c2)cc1
C23H27NO5S
MolWeight429.16
TPSA103.7
logP3.65
QED0.54
SAscore2.79
Similarity0.55
CC(=O)[C@H](CC(=O)O)NC(=O)c1ccc(C[S@](=O)c2ccc(F)c(C)c2)cc1
C20H20FNO5S
MolWeight405.1
TPSA100.54
logP1.84
QED0.7
SAscore3.13
Similarity0.53
C=C(O)C(O)(c1ccccc1)[C@@H](C)C(=O)NCc1ccc(C(=O)N[C@@H](CC(=O)O)C(C)=O)cc1
C25H28N2O7
MolWeight468.19
TPSA153.03
logP1.84
QED0.32
SAscore3.53
Similarity0.52
CC(=O)[C@H](CC(=O)O)NC(=O)c1ccc(CN=C(O)c2ccc(Cl)c(F)c2[NH])cc1
C20H18ClFN3O5
MolWeight434.09
TPSA139.86
logP2.75
QED0.43
SAscore3.3
Similarity0.52
CC(=O)[C@H](CC(=O)O)NC(=O)c1ccc(CN2C=C(O)C(O)=CC2)cc1
C18H20N2O6
MolWeight360.13
TPSA127.17
logP0.78
QED0.58
SAscore3.17
Similarity0.51
CC(=O)[C@H](CC(=O)O)NC(=O)C1=CC=C(CNS(=O)(=O)c2ccc(F)c(C)c2)C1
C19H21FN2O6S
MolWeight424.11
TPSA129.64
logP1.1
QED0.55
SAscore3.34
Similarity0.5
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)464.45
???
Molecular Refractivity (MR)109.722
???
Volume385
???
Density1.206
???
pKa4.817
???
Check Acidacid
???
nHA7
???
nHD5
???
nRot10
???
nRing2
???
MaxRing6
???
nHet12
???
fChar0
???
nRig18
???
Flexibility0.556
???
Stereo Centers1
???
TPSA187.17
???
logS-3.203
???
logP0.731
???
Medicinal Chemistry
QED0.338
???
SAscore2.69
???
SCscore4.005
???
Fsp30.2
???
NPscore-0.779
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule1 alert(s)
???
Absorption
Caco-2 Permeability-0.304
???
MDCK Permeability-1.9e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA--
???
F20%--
???
F30%--
???
Distribution
PPB72.608%
???
VD0.109
???
BBB Penetration---
???
Fu32.458%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL0.671
???
T1/20.255
???
Toxicity
hERG Blockers--
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.094
???
IGC502.201
???
LC50FM5.095
???
LC50DM5.542
???
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 Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor--
???