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CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccccc3)S2(=O)=O)c1
CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccccc3)S2(=O)=O)c1
Optimized 10
CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](COc3ccccc3)S2(=O)=O)c1
C26H28N2O6S
MolWeight496.17
TPSA105.17
logP3.43
QED0.47
SAscore3.59
Similarity0.68
CNC(=O)c1cccc(CN2N[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@H]2COc2ccccc2)c1
C27H31N3O5
MolWeight477.23
TPSA103.29
logP2.54
QED0.37
SAscore3.72
Similarity0.64
CNC(=O)c1cccc(CN2S[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@H]2COc2ccccc2)c1
C27H30N2O5S
MolWeight494.19
TPSA91.26
logP3.75
QED0.39
SAscore3.79
Similarity0.64
CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)N2Cc2ccccc2)c1
C26H29N3O4
MolWeight447.22
TPSA85.27
logP2.74
QED0.49
SAscore3.55
Similarity0.61
CNC(=O)c1cccc(CN2CN(Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2COc2ccccc2)c1
C27H31N3O4
MolWeight461.23
TPSA85.27
logP3.02
QED0.48
SAscore3.47
Similarity0.6
CNC(=O)c1cccc(CN2[C@@H](Cc3ccccc3)[C@@H](O)[C@H]2COc2ccccc2)c1
C26H28N2O3
MolWeight416.21
TPSA61.8
logP3.99
QED0.59
SAscore3.23
Similarity0.59
CNC(=O)c1cccc(CN2[C@@H](COc3ccccc3)[C@@H](O)[C@H](Cc3ccccc3)N2C)c1
C27H31N3O3
MolWeight445.24
TPSA65.04
logP3.2
QED0.56
SAscore3.49
Similarity0.58
CNC(=O)c1cccc(CN2C(=O)[C@H](Cc3ccccc3)[C@@H](O)[C@H]2COc2ccccc2)c1
C27H28N2O4
MolWeight444.2
TPSA78.87
logP3.76
QED0.56
SAscore3.31
Similarity0.58
CNC(=O)c1cccc(CN2O[C@@H](Cc3ccccc3)[C@H](O)[C@@H]2COc2ccccc2)c1
C26H28N2O4
MolWeight432.2
TPSA71.03
logP3.62
QED0.57
SAscore3.37
Similarity0.56
CNC(=O)c1cccc(CN2O[C@H](Cc3ccccc3)[C@@H](O)[C@H]2COc2ccccc2)c1
C26H28N2O4
MolWeight432.2
TPSA71.03
logP3.31
QED0.57
SAscore3.37
Similarity0.56
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)631.75
???
Molecular Refractivity (MR)169.744
???
Volume555
???
Density1.138
???
pKa5.248
???
Check Acidbase
???
nHA7
???
nHD3
???
nRot11
???
nRing5
???
MaxRing7
???
nHet11
???
fChar0
???
nRig34
???
Flexibility0.324
???
Stereo Centers4
???
TPSA128.64
???
logS-4.352
???
logP3.226
???
Medicinal Chemistry
QED0.232
???
SAscore3.878
???
SCscore3.941
???
Fsp30.265
???
NPscore-0.454
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.319
???
MDCK Permeability-2.3e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA++
???
F20%---
???
F30%---
???
Distribution
PPB95.145%
???
VD0.456
???
BBB Penetration---
???
Fu10.651%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+
???
CYP3A4 substrate--
???
Excretion
CL1.826
???
T1/20.966
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI++
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.916
???
IGC502.078
???
LC50FM5.884
???
LC50DM5.25
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???