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CCc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2
CCc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2
Optimized 10
CCc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2(=O)=O
C20H26N2O2S
MolWeight358.17
TPSA40.62
logP3.51
QED0.82
SAscore3.07
Similarity0.68
CCc1ccc2c(c1)N(CC(C)CN(C)C(=O)N1CCNCC1)c1ccccc1S2
C24H32N4OS
MolWeight424.23
TPSA38.82
logP4.18
QED0.77
SAscore3.17
Similarity0.66
CCc1ccc2c(c1)N(CC(C)c1ccccc1N(C)C)c1ccccc1S2
C25H28N2S
MolWeight388.2
TPSA6.48
logP6.95
QED0.48
SAscore2.91
Similarity0.65
CCc1ccc2c(c1)N(CC(CN(C)CC)c1nn[nH]n1)c1ccccc1S2
C21H26N6S
MolWeight394.19
TPSA60.94
logP4.58
QED0.65
SAscore3.35
Similarity0.62
CCc1ccc2c(c1)N(CC1(CN(C)CN(C)C)CCC1)c1ccccc1S2
C24H33N3S
MolWeight395.24
TPSA9.72
logP5.92
QED0.57
SAscore2.98
Similarity0.62
CCc1ccc2c(c1)CN(C(C)CN(C)CC)c1ccccc1S2
C21H28N2S
MolWeight340.2
TPSA6.48
logP5.33
QED0.75
SAscore3.13
Similarity0.6
CCc1ccc2c(c1)N(CC(C)CN(C)C)C(=O)c1ccccc1N2CCO
C23H31N3O2
MolWeight381.24
TPSA47.02
logP3.3
QED0.8
SAscore2.95
Similarity0.59
CCc1cc2cc(c1)N(CC(C)CN(C)C)c1ccccc1-2
C20H26N2
MolWeight294.21
TPSA6.48
logP4.77
QED0.8
SAscore3.58
Similarity0.59
CCc1ccc2c(c1)N(CC(C)CNC(C)=O)c1ccccc1SC2(C)C
C23H30N2OS
MolWeight382.21
TPSA32.34
logP5.5
QED0.74
SAscore3.15
Similarity0.56
CCc1ccc2c(c1)N(CC(C)CN(C)C(=O)CNC)c1ccccc1S2=O
C22H29N3O2S
MolWeight399.2
TPSA52.65
logP2.24
QED0.78
SAscore3.66
Similarity0.54
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)326.51
???
Molecular Refractivity (MR)101.109
???
Volume317
???
Density1.03
???
pKa6.928
???
Check Acidbase
???
nHA3
???
nHD0
???
nRot5
???
nRing3
???
MaxRing14
???
nHet3
???
fChar0
???
nRig16
???
Flexibility0.312
???
Stereo Centers1
???
TPSA6.48
???
logS-5.068
???
logP5.049
???
Medicinal Chemistry
QED0.759
???
SAscore2.851
???
SCscore3.982
???
Fsp30.4
???
NPscore-1.095
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.545
???
MDCK Permeability1.1e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD27.4
???
BBB Penetration+++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL2.045
???
T1/20.127
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI-
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors2.135
???
IGC501.786
???
LC50FM6.577
???
LC50DM9.234
???
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 Rule1 alert(s)
???
Genotoxic Carcinogenicity Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???