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CN(C)CC(CN1c2ccccc2Sc2ccccc21)N(C)C
CN(C)CC(CN1c2ccccc2Sc2ccccc21)N(C)C
Optimized 10
CN(C)C[C@H](CN1c2ccccc2Sc2ccccc21)N(C)C
C19H25N3S
MolWeight327.18
TPSA9.72
logP4.63
QED0.83
SAscore2.89
Similarity1.0
CN(C)CC(CN1c2ccccc2Sc2ccccc2S1(=O)=O)N(C)C
C19H25N3O2S2
MolWeight391.14
TPSA43.86
logP2.38
QED0.78
SAscore3.36
Similarity0.71
CN(C)CC(CN1c2ccccc2Sc2ccccc21)N1CCOCC1
C21H27N3OS
MolWeight369.19
TPSA18.95
logP3.62
QED0.8
SAscore2.99
Similarity0.62
CN(C)CC1(CN2c3ccccc3Sc3ccccc32)N=N1
C17H18N4S
MolWeight310.13
TPSA31.2
logP4.32
QED0.85
SAscore2.87
Similarity0.62
CN(C)CC(CN1c2ccccc2Sc2cc3ccc2C1C3)N(C)C
C21H27N3S
MolWeight353.19
TPSA9.72
logP2.68
QED0.81
SAscore4.67
Similarity0.6
CN(C)CC(C1C=C2c3ccccc3Sc3ccccc3N21)N(C)C
C21H25N3S
MolWeight351.18
TPSA9.72
logP3.21
QED0.83
SAscore3.71
Similarity0.6
CN(C)CC(CN1c2ccccc2SCC1c1ccccc1)N(C)C
C21H29N3S
MolWeight355.21
TPSA9.72
logP3.57
QED0.78
SAscore3.33
Similarity0.6
CN(C)CCN(CN1c2ccccc2Sc2ccccc21)C1CC1
C20H25N3S
MolWeight339.18
TPSA9.72
logP4.58
QED0.78
SAscore2.45
Similarity0.6
CN(C)CC(CN1c2ccccc2Sc2ccccc2C1c1ccc(F)cc1)N(C)C
C26H30FN3S
MolWeight435.21
TPSA9.72
logP4.57
QED0.51
SAscore3.35
Similarity0.59
CN(C)CC(CN1c2ccccc2[SH]2Cc3ccccc3C12)N(C)C
C21H29N3S
MolWeight355.21
TPSA9.72
logP2.71
QED0.82
SAscore4.5
Similarity0.56
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)327.5
???
Molecular Refractivity (MR)100.042
???
Volume310
???
Density1.056
???
pKa6.573
???
Check Acidbase
???
nHA4
???
nHD0
???
nRot5
???
nRing3
???
MaxRing14
???
nHet4
???
fChar0
???
nRig16
???
Flexibility0.312
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Stereo Centers1
???
TPSA9.72
???
logS-4.219
???
logP3.781
???
Medicinal Chemistry
QED0.826
???
SAscore2.894
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SCscore2.905
???
Fsp30.368
???
NPscore-1.036
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
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GSK RuleAccepted
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Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
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BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.408
???
MDCK Permeability2.7e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB90.390%
???
VD10.295
???
BBB Penetration+++
???
Fu0.701%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+++
???
Excretion
CL1.468
???
T1/20.176
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.74
???
IGC501.278
???
LC50FM6.005
???
LC50DM9.191
???
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---
???