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CC[C@@]1(c2cccc(NS(C)(=O)=O)c2)[C@H]2CN(CC3(O)Cc4ccccc4C3)C[C@H]21
CC[C@@]1(c2cccc(NS(C)(=O)=O)c2)[C@H]2CN(CC3(O)Cc4ccccc4C3)C[C@H]21
Optimized 10
CC[C@@]1(c2cccc(NS(C)(=O)=O)c2)[C@H]2CN(CC3(O)CC(=O)c4ccccc4C3)C[C@H]21
C25H30N2O4S
MolWeight454.19
TPSA86.71
logP2.84
QED0.7
SAscore4.08
Similarity0.84
CC[C@@]1(c2cccc(NS(C)(=O)=O)c2)[C@H]2CN(CC3(O)Cc4ccccc4C3)C[C@H]2C1(C)C
C27H36N2O3S
MolWeight468.24
TPSA69.64
logP4.11
QED0.68
SAscore4.12
Similarity0.81
CC[C@@]1(c2cccc(NS(C)(=O)=O)c2)C[C@H]2CN(CC3(O)Cc4ccccc4C3)C[C@H]21
C25H32N2O3S
MolWeight440.21
TPSA69.64
logP3.37
QED0.72
SAscore3.98
Similarity0.8
CC[C@@]1(c2cccc(NS(C)(=O)=O)c2)CN(CC2(O)Cc3ccccc3C2)C[C@H]1O
C23H30N2O4S
MolWeight430.19
TPSA89.87
logP2.38
QED0.65
SAscore3.75
Similarity0.74
CC[C@@]1(c2cccc(NS(C)(=O)=O)c2)CN(CC2(O)Cc3ccccc3C2)N1
C21H27N3O3S
MolWeight401.18
TPSA81.67
logP2.27
QED0.69
SAscore3.55
Similarity0.7
CC[C@@]1(c2cccc(NS(C)(=O)=O)c2)[C@H]2CN(Cc3ccccc3)C[C@H]21
C21H26N2O2S
MolWeight370.17
TPSA49.41
logP3.23
QED0.85
SAscore3.32
Similarity0.67
CC[C@@]1(c2cccc(NS(C)(=O)=O)c2)[C@H]2CN(CC3(O)CC=CC=CC3)C[C@H]21
C22H30N2O3S
MolWeight402.2
TPSA69.64
logP2.74
QED0.77
SAscore4.23
Similarity0.67
CC[C@@]1(c2cccc(NS(C)(=O)=O)c2)CC(=O)N(CC2(O)Cc3ccccc3C2)C1
C23H28N2O4S
MolWeight428.18
TPSA86.71
logP2.37
QED0.74
SAscore3.43
Similarity0.67
CC[C@@]1(c2cccc(-n3cnnn3)c2)[C@H]2CN(CC3(O)Cc4ccccc4C3)C[C@H]21
C24H27N5O
MolWeight401.22
TPSA67.07
logP3.02
QED0.71
SAscore4.0
Similarity0.66
CC[N+]1(c2cccc(NS(C)(=O)=O)c2)[C@H]2CN(CC3(O)Cc4ccccc4C3)C[C@H]2S1(=O)=O
C23H30N3O5S2+
MolWeight492.16
TPSA103.78
logP1.84
QED0.59
SAscore4.57
Similarity0.65
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)426.58
???
Molecular Refractivity (MR)119.097
???
Volume391
???
Density1.091
???
pKa8.097
???
Check Acidbase
???
nHA4
???
nHD2
???
nRot6
???
nRing5
???
MaxRing9
???
nHet6
???
fChar0
???
nRig25
???
Flexibility0.24
???
Stereo Centers3
???
TPSA69.64
???
logS-4.116
???
logP2.797
???
Medicinal Chemistry
QED0.745
???
SAscore3.871
???
SCscore4.463
???
Fsp30.5
???
NPscore-0.297
???
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 Permeability1.38
???
MDCK Permeability9.8e-06
???
Pgp-inhibitor+++
???
Pgp-substrate++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB88.152%
???
VD3.261
???
BBB Penetration+++
???
Fu43.034%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+++
???
Excretion
CL1.413
???
T1/20.071
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.994
???
IGC501.135
???
LC50FM6.173
???
LC50DM7.681
???
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 Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???