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CC(CN(C)C)OC(C)(c1ccccc1)c1ccc(Cl)cc1
CC(CN(C)C)OC(C)(c1ccccc1)c1ccc(Cl)cc1
Optimized 10
CC(CN(C)C)OC(C)(c1ccccc1)S(=O)(=O)N(C)c1ccc(Cl)cc1
C20H27ClN2O3S
MolWeight410.14
TPSA49.85
logP3.45
QED0.66
SAscore3.44
Similarity0.65
CC(CN(C)C)OC(C)(c1ccccc1)c1ccc(Cl)c(-c2ccccc2)c1
C25H28ClNO
MolWeight393.19
TPSA12.47
logP6.17
QED0.47
SAscore3.11
Similarity0.65
CC(CN(C)C)OC(C)(Nc1ccc(Cl)cc1)C(=O)c1ccccc1
C20H25ClN2O2
MolWeight360.16
TPSA41.57
logP4.06
QED0.56
SAscore3.27
Similarity0.62
CC(CN(C)C)OCC(c1ccccc1)(c1ccccc1)c1ccc(Cl)cc1
C25H28ClNO
MolWeight393.19
TPSA12.47
logP5.3
QED0.46
SAscore2.81
Similarity0.58
CC(CN(C)C)OC(C)(c1ccccc1)c1ccc(Cl)c2c1OCC2
C21H26ClNO2
MolWeight359.17
TPSA21.7
logP4.1
QED0.76
SAscore3.62
Similarity0.58
CC(CN(C)C)OC(C)(c1ccccc1)c1ccc(Cl)cc1O[SH](=O)(O)C1CC1
C22H30ClNO4S
MolWeight439.16
TPSA59.0
logP4.05
QED0.56
SAscore4.32
Similarity0.57
CC(CN(C)C)OC(C)(c1ccccc1)c1cc2nnc1cc2Cl
C19H22ClN3O
MolWeight343.15
TPSA38.25
logP3.57
QED0.53
SAscore4.4
Similarity0.56
CC(CN(C)C)OC(C)(c1ccccc1)N(C)C(C)(C)c1ccc(Cl)cc1[O-]
C23H32ClN2O2-
MolWeight403.22
TPSA38.77
logP4.19
QED0.61
SAscore4.07
Similarity0.55
CC(CN(C)C)OC(C)(C(=O)O)c1ccccc1
C14H21NO3
MolWeight251.15
TPSA49.77
logP2.19
QED0.84
SAscore3.21
Similarity0.51
CCCC(C)OC(C)(c1ccccc1)c1cccs1
C17H22OS
MolWeight274.14
TPSA9.23
logP5.51
QED0.7
SAscore3.27
Similarity0.46
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)317.86
???
Molecular Refractivity (MR)93.449
???
Volume304
???
Density1.046
???
pKa6.37
???
Check Acidbase
???
nHA2
???
nHD0
???
nRot6
???
nRing2
???
MaxRing6
???
nHet3
???
fChar0
???
nRig12
???
Flexibility0.5
???
Stereo Centers2
???
TPSA12.47
???
logS-4.063
???
logP4.57
???
Medicinal Chemistry
QED0.773
???
SAscore3.06
???
SCscore3.001
???
Fsp30.368
???
NPscore-0.714
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.441
???
MDCK Permeability1.4e-05
???
Pgp-inhibitor-
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB93.148%
???
VD9.697
???
BBB Penetration+
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor--
???
CYP2C9 substrate-
???
CYP3A4 inhibitor++
???
CYP3A4 substrate+++
???
Excretion
CL1.319
???
T1/20.106
???
Toxicity
hERG Blockers++
???
H-HT-
???
DILI+
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors2.296
???
IGC502.016
???
LC50FM6.272
???
LC50DM9.702
???
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 Rule3 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???