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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(F)(F)CCO)cc[n+]1CC(F)(F)F
C20H30F9N2O+
MolWeight485.22
TPSA29.04
logP5.86
QED0.18
SAscore3.38
Similarity0.56
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)C=[N+]1CC(F)(F)F
C17H28F7N2O+
MolWeight409.21
TPSA26.48
logP4.14
QED0.27
SAscore4.0
Similarity0.38
CCC(F)(F)C(F)(F)CCCCCCCCCN1CC=[N+](C(F)(F)F)C1
C17H28F7N2+
MolWeight393.21
TPSA6.25
logP5.21
QED0.18
SAscore3.54
Similarity0.38
Cc1n(CCCCCCCCCC(F)(F)C(F)(F)C(F)CO)cc2[n+]1CCO2
C19H30F5N2O2+
MolWeight413.22
TPSA38.27
logP3.3
QED0.3
SAscore4.14
Similarity0.36
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(CCCCCCC2CCC(F)(F)C(F)(F)C2F)cc[n+]1Cc1ccccc1
C23H30F5N2+
MolWeight429.23
TPSA8.81
logP4.21
QED0.26
SAscore4.05
Similarity0.31
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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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)650.42
???
Molecular Refractivity (MR)132.324
???
Volume511
???
Density1.273
???
pKa5.115
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot16
???
nRing2
???
MaxRing6
???
nHet15
???
fChar1
???
nRig11
???
Flexibility1.455
???
Stereo Centers0
???
TPSA8.81
???
logS-5.562
???
logP10.054
???
Medicinal Chemistry
QED0.097
???
SAscore3.263
???
SCscore3.283
???
Fsp30.654
???
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 Permeability0.508
???
MDCK Permeability-1.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA++
???
F20%---
???
F30%---
???
Distribution
PPB91.571%
???
VD0.383
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+
???
CYP2C9 inhibitor--
???
CYP2C9 substrate--
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL1.78
???
T1/20.999
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI--
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization-
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.913
???
IGC502.664
???
LC50FM6.069
???
LC50DM5.25
???
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---
???