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CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1
CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1
Optimized 10
CCOc1ccccc1OCCN[C@H](C)Cc1ccc(O)c(S(N)(=O)=O)c1
C19H26N2O5S
MolWeight394.16
TPSA110.88
logP2.0
QED0.53
SAscore2.72
Similarity0.82
CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(CC)n1
C21H30N2O3
MolWeight358.23
TPSA52.61
logP3.58
QED0.62
SAscore2.71
Similarity0.63
CCOc1ccccc1OCCN[C@H](C)CC1=CC=C(OC)C(S(N)(=O)=O)=CC=C1[NH]
C22H30N3O5S
MolWeight448.19
TPSA123.68
logP2.88
QED0.5
SAscore3.73
Similarity0.62
CCOc1ccccc1OCCN[C@H](C)Cc1ccc2c(c1)O[C@H](C)C(Cl)=C2
C23H28ClNO3
MolWeight401.18
TPSA39.72
logP5.31
QED0.6
SAscore3.3
Similarity0.6
CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(-c2ccc(C#N)c(OC)c2)c1
C28H32N2O4
MolWeight460.24
TPSA72.74
logP4.98
QED0.37
SAscore2.77
Similarity0.59
CCOc1ccccc1OCC[C@H](C)Nc1ccc(OC)c(C)c1
C20H27NO3
MolWeight329.2
TPSA39.72
logP4.44
QED0.73
SAscore2.35
Similarity0.57
CCOc1ccccc1CN[C@H](C)Cc1ccc(Cl)c(OC)c1
C19H24ClNO2
MolWeight333.15
TPSA30.49
logP4.56
QED0.77
SAscore2.34
Similarity0.55
C=C1C=CSC(C[C@@H](C)NCCOc2ccccc2OCC)=CC=C1OC
C22H29NO3S
MolWeight387.19
TPSA39.72
logP5.15
QED0.57
SAscore3.59
Similarity0.55
CCOc1ccccc1OCCNS(=O)(=O)Cc1ccc(C)c(C(N)=O)c1
C19H24N2O5S
MolWeight392.14
TPSA107.72
logP1.95
QED0.6
SAscore2.16
Similarity0.55
CCOc1ccccc1OCCN[C@H](C)c1ccc(C#N)cn1
C18H21N3O2
MolWeight311.16
TPSA67.17
logP2.76
QED0.76
SAscore2.62
Similarity0.48
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)408.52
???
Molecular Refractivity (MR)108.642
???
Volume372
???
Density1.098
???
pKa6.147
???
Check Acidbase
???
nHA6
???
nHD2
???
nRot11
???
nRing2
???
MaxRing6
???
nHet8
???
fChar0
???
nRig14
???
Flexibility0.786
???
Stereo Centers1
???
TPSA99.88
???
logS-3.597
???
logP2.341
???
Medicinal Chemistry
QED0.554
???
SAscore2.594
???
SCscore4.113
???
Fsp30.4
???
NPscore-1.024
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.692
???
MDCK Permeability9.8e-07
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB92.877%
???
VD0.396
???
BBB Penetration--
???
Fu8.772%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate-
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+++
???
Excretion
CL0.571
???
T1/20.271
???
Toxicity
hERG Blockers-
???
H-HT++
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.854
???
IGC502.087
???
LC50FM5.08
???
LC50DM6.615
???
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 Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???