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COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
Optimized 10
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NNC2CCCCC2)cc1
C22H28ClN3O4S
MolWeight465.15
TPSA96.53
logP3.08
QED0.49
SAscore2.28
Similarity0.83
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC2CCCC2)cc1
C21H25ClN2O4S
MolWeight436.12
TPSA84.5
logP3.51
QED0.66
SAscore2.01
Similarity0.8
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NCC2CCCCC2)cc1
C23H29ClN2O4S
MolWeight464.15
TPSA84.5
logP4.14
QED0.58
SAscore2.09
Similarity0.76
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)N2CC2)cc1
C19H20ClN3O5S
MolWeight437.08
TPSA104.58
logP1.8
QED0.64
SAscore2.07
Similarity0.7
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NCC2CC2)cc1
C20H23ClN2O4S
MolWeight422.11
TPSA84.5
logP3.09
QED0.65
SAscore2.0
Similarity0.68
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1
C20H23ClN2O4S
MolWeight422.11
TPSA75.71
logP2.96
QED0.74
SAscore1.91
Similarity0.64
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)C2CC2)cc1
C19H20ClNO3S
MolWeight377.09
TPSA55.4
logP3.14
QED0.8
SAscore2.7
Similarity0.57
COc1ccc(Cl)cc1C(=O)NCCc1ccc([S@@](=O)C2CC2)cc1
C19H20ClNO3S
MolWeight377.09
TPSA55.4
logP3.27
QED0.8
SAscore2.7
Similarity0.57
COc1ccc(Cl)cc1C(=O)NCCC(=O)NC1CCCC1
C16H21ClN2O3
MolWeight324.12
TPSA67.43
logP2.75
QED0.84
SAscore1.83
Similarity0.57
COc1ccc(Cl)cc1C(=O)NCCc1ccc([C@@H]2CCCO2)cc1
C20H22ClNO3
MolWeight359.13
TPSA47.56
logP4.14
QED0.84
SAscore2.42
Similarity0.56
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)494.01
???
Molecular Refractivity (MR)126.209
???
Volume428
???
Density1.154
???
pKa5.579
???
Check Acidbase
???
nHA5
???
nHD3
???
nRot8
???
nRing3
???
MaxRing6
???
nHet10
???
fChar0
???
nRig22
???
Flexibility0.364
???
Stereo Centers0
???
TPSA113.6
???
logS-5.042
???
logP3.642
???
Medicinal Chemistry
QED0.519
???
SAscore2.192
???
SCscore3.886
???
Fsp30.391
???
NPscore-1.214
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.611
???
MDCK Permeability-6.5e-06
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB92.856%
???
VD0.121
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+++
???
Excretion
CL1.13
???
T1/20.697
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI-
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.488
???
IGC502.494
???
LC50FM5.781
???
LC50DM5.445
???
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 Rule1 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???