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Cc1n(CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc[n+]1Cc1c(Cl)cccc1Cl
Cc1n(CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc[n+]1Cc1c(Cl)cccc1Cl
Optimized 10
Cc1n(CCCCCCCCCC(F)(F)C(F)(F)C(C)(F)F)cc[n+]1Cc1nn[nH]n1
C19H29F6N6+
MolWeight455.24
TPSA63.27
logP4.14
QED0.26
SAscore3.39
Similarity0.5
Cc1n(CCCCCCCCCC(F)(F)C(F)(F)CO)cc[n+]1C1CN1
C18H30F4N3O+
MolWeight380.23
TPSA50.98
logP2.99
QED0.24
SAscore3.91
Similarity0.41
CC1N(CCCCCCCCCC(F)(F)C(F)(F)CO)C=[N+]1CC(F)(F)F
C17H28F7N2O+
MolWeight409.21
TPSA26.48
logP4.14
QED0.27
SAscore4.0
Similarity0.38
CC1c2cccc(Cl)c2N1CCCCCCC(F)(F)C(F)(F)F
C16H19ClF5N
MolWeight355.11
TPSA3.24
logP6.05
QED0.41
SAscore3.16
Similarity0.38
Cc1n(CCCCCCCCC2CC(F)(F)C(F)(F)C2(F)F)cc[n+]1Cc1ccccc1
C24H31F6N2+
MolWeight461.24
TPSA8.81
logP5.88
QED0.2
SAscore3.78
Similarity0.37
CC1=[N+](CC(=O)O)C=CCN1CCCCCCCCCC(F)(F)C(F)(F)CF
C19H30F5N2O2+
MolWeight413.22
TPSA43.55
logP4.13
QED0.26
SAscore3.58
Similarity0.34
Cc1n(CCCCCCCC2CC(F)(F)C(F)(F)C2)cc[n+]1CC(F)(F)F
C18H26F7N2+
MolWeight403.2
TPSA8.81
logP4.55
QED0.29
SAscore3.61
Similarity0.34
Cc1n(CCCCCCCCC2CCN(CC(F)(F)C(=O)O)C2)cc[n+]1C(F)(F)F
C20H31F5N3O2+
MolWeight440.23
TPSA49.35
logP3.8
QED0.3
SAscore3.77
Similarity0.33
CC1N(CCCCCCCCCC(F)(F)C(F)(F)CO)C2=[N+]1CCN2
C17H30F4N3O+
MolWeight368.23
TPSA38.51
logP2.15
QED0.32
SAscore4.0
Similarity0.31
CC1=C2C=CC(Cl)=C2N1CCCCCCCCCC(F)(F)C(=O)O
C18H24ClF2NO2
MolWeight359.15
TPSA40.54
logP5.94
QED0.5
SAscore3.17
Similarity0.31
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)649.16
???
Molecular Refractivity (MR)132.32
???
Volume548.43
???
Density1.18
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot17
???
nRing2
???
MaxRing6
???
nHet15
???
fChar1
???
nRig11
???
Flexibility1.55
???
Stereo Centers0
???
TPSA8.81
???
logS-5.948
???
logP8.069
???
Medicinal Chemistry
QED0.1
???
SAscore3.26
???
SCscore3.283
???
Fsp30.65
???
NPscore-0.37
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.823
???
MDCK Permeability-0.0
???
Pgp-inhibitor---
???
Pgp-substrate+
???
HIA--
???
F20%+++
???
F30%++
???
Distribution
PPB100.000%
???
VD0.344
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL2.694
???
T1/21.0
???
Toxicity
hERG Blockers+++
???
H-HT---
???
DILI+
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion++
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.407
???
IGC503.54
???
LC50FM5.798
???
LC50DM6.82
???
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 Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule4 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+
???
HIV inhibitor---
???