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CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1
CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1
Optimized 10
CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCC1
C21H31NO2S
MolWeight361.21
TPSA46.17
logP6.36
QED0.59
SAscore2.81
Similarity0.88
CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCC(=O)N1
C21H30N2O3S
MolWeight390.2
TPSA75.27
logP4.38
QED0.65
SAscore3.59
Similarity0.66
CCC(CC)CC1(C(=O)Nc2ccccc2SC(C)=O)CCNC1
C19H28N2O2S
MolWeight348.19
TPSA58.2
logP4.03
QED0.73
SAscore3.31
Similarity0.61
CCC(CC)CC1(C(=O)NCCOc2ccccc2SC(=O)CO)CCCCC1
C23H35NO4S
MolWeight421.23
TPSA75.63
logP4.99
QED0.4
SAscore2.97
Similarity0.59
CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)N(C)C(C)C)CCCCNC1=O
C24H37N3O3S
MolWeight447.26
TPSA78.51
logP4.89
QED0.42
SAscore3.64
Similarity0.58
CCC(CC)CC1(C(=O)NCSc2ccccc2NC(=O)C(=O)NC#N)CCCC1
C22H30N4O3S
MolWeight430.2
TPSA111.09
logP3.38
QED0.18
SAscore3.18
Similarity0.57
CCC(CC)CC1(C(=O)Nc2ccccc2S(=O)(=O)c2cccs2)CCCCC1
C23H31NO3S2
MolWeight433.17
TPSA63.24
logP6.56
QED0.53
SAscore2.72
Similarity0.57
CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)NS(C)(=O)=O)CCC(=O)CC1
C21H30N2O5S2
MolWeight454.16
TPSA109.41
logP4.36
QED0.57
SAscore3.13
Similarity0.57
CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(=O)N(C)C)CCCCCC1CC
C26H40N2O3S
MolWeight460.28
TPSA66.48
logP6.06
QED0.29
SAscore3.9
Similarity0.57
CCC(CC)CN(CCC1CC1)C(=O)Nc1ccccc1SC(=O)C(C)C
C22H34N2O2S
MolWeight390.23
TPSA49.41
logP5.99
QED0.5
SAscore2.75
Similarity0.55
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)389.61
???
Molecular Refractivity (MR)114.981
???
Volume389
???
Density1.002
???
pKa6.001
???
Check Acidbase
???
nHA3
???
nHD1
???
nRot8
???
nRing2
???
MaxRing6
???
nHet4
???
fChar0
???
nRig14
???
Flexibility0.571
???
Stereo Centers0
???
TPSA46.17
???
logS-6.376
???
logP6.677
???
Medicinal Chemistry
QED0.505
???
SAscore2.82
???
SCscore3.103
???
Fsp30.652
???
NPscore-0.336
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.301
???
MDCK Permeability2.1e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB99.784%
???
VD4.003
???
BBB Penetration-
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor+
???
CYP3A4 substrate--
???
Excretion
CL1.229
???
T1/20.868
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI+
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization-
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors1.538
???
IGC502.156
???
LC50FM6.954
???
LC50DM7.927
???
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 Rule4 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???