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COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O
COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O
Optimized 10
COC(=O)OCOc1c2n(ccc1=O)N([C@H]1C=CCSc3ccccc31)[C@@H]1COCCN21
C22H23N3O6S
MolWeight457.13
TPSA82.47
logP2.15
QED0.39
SAscore4.47
Similarity0.59
COC(=O)OCOc1c2n(ccc1=O)N([C@H]1C=CCSc3ccccc31)CCOC2=O
C21H20N2O7S
MolWeight444.1
TPSA96.3
logP1.88
QED0.4
SAscore4.03
Similarity0.51
COC(=O)OCOc1c2n(ccc1=O)N([C@H]1C3=C(CSc4ccccc41)C(=O)C=C3)CCN2C(N)=O
C24H22N4O7S
MolWeight510.12
TPSA133.4
logP1.62
QED0.48
SAscore4.24
Similarity0.5
COC(=O)OCOc1c2n(ccc1=O)N([C@H]1C=CCSc3ccccc31)CCOC2
C21H22N2O6S
MolWeight430.12
TPSA79.23
logP2.25
QED0.42
SAscore4.08
Similarity0.5
COC(=O)OCOc1c2n(ccc1=O)[C@H]1C(=C2F)SCc2ccccc21
C18H14FNO5S
MolWeight375.06
TPSA66.76
logP3.19
QED0.6
SAscore3.74
Similarity0.46
COC(=O)OCOc1c2n(ccc1=O)-c1ccccc1SCC2=O
C16H13NO6S
MolWeight347.05
TPSA83.83
logP1.66
QED0.62
SAscore2.98
Similarity0.46
COC(=O)OCc1c2n(ccc1=O)N([C@H]1C(=O)OCCSc3ccccc31)CC2
C20H20N2O6S
MolWeight416.1
TPSA87.07
logP1.75
QED0.7
SAscore3.86
Similarity0.44
COC(=O)OCOc1c2n(ccc1=O)N([C@H]1C=CCSc3ccccc31)CC=CC2
C22H22N2O5S
MolWeight426.12
TPSA70.0
logP2.95
QED0.42
SAscore4.17
Similarity0.44
COC(=O)OCOc1cn(N([C@H]2C=CCSc3ccccc32)[C@@H]2CCOC2)ccc1=O
C22H24N2O6S
MolWeight444.14
TPSA79.23
logP1.75
QED0.38
SAscore4.42
Similarity0.43
COC(=O)OCOc1c2n(ccc1=O)N1c3ccccc3SC[C@@H]1CCC2
C19H20N2O5S
MolWeight388.11
TPSA70.0
logP2.31
QED0.59
SAscore3.72
Similarity0.42
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)571.56
???
Molecular Refractivity (MR)137.751
???
Volume454
???
Density1.259
???
pKa5.125
???
Check Acidbase
???
nHA10
???
nHD0
???
nRot4
???
nRing6
???
MaxRing15
???
nHet13
???
fChar0
???
nRig36
???
Flexibility0.111
???
Stereo Centers2
???
TPSA99.54
???
logS-3.582
???
logP3.391
???
Medicinal Chemistry
QED0.345
???
SAscore4.356
???
SCscore4.919
???
Fsp30.296
???
NPscore-0.475
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.606
???
MDCK Permeability-2.0e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB86.350%
???
VD0.539
???
BBB Penetration---
???
Fu17.698%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor++
???
CYP2C9 substrate--
???
CYP3A4 inhibitor++
???
CYP3A4 substrate+++
???
Excretion
CL2.356
???
T1/20.481
???
Toxicity
hERG Blockers++
???
H-HT++
???
DILI+++
???
AMES Toxicity++
???
FDAMDD+
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.174
???
IGC501.634
???
LC50FM5.953
???
LC50DM6.261
???
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 Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule3 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor++
???
HIV inhibitor---
???