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C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[I-]
C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[I-]
Optimized 10
C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C1C=C(C(F)F)C(F)=C(F)C(C(F)(F)C(F)(F)F)=C1
C18H20F13N2O2S+
MolWeight575.41
TPSA46.17
logP5.33
QED0.22
SAscore4.63
Similarity0.46
CCC(C)(C)CNS(=O)(=O)c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)o1
C16H16F13NO3S
MolWeight549.35
TPSA59.31
logP6.19
QED0.35
SAscore3.43
Similarity0.46
FC1(F)CCNCN(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1
C13H11F17N2
MolWeight518.21
TPSA15.27
logP5.25
QED0.46
SAscore3.57
Similarity0.44
C[N+](C)(C)C(F)(F)N(C1CCCC1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
C13H18F11N2O2S+
MolWeight475.34
TPSA37.38
logP4.24
QED0.24
SAscore3.5
Similarity0.41
O=C1CCCN1S(=O)(=O)NC(F)(F)C(F)(F)C(F)(F)C(=O)NC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
C12H8F15N3O4S
MolWeight575.25
TPSA95.58
logP2.85
QED0.33
SAscore3.75
Similarity0.4
C[N+]1(C)CC(=O)N(N=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1
C12H10F14N3O+
MolWeight478.2
TPSA32.67
logP3.88
QED0.32
SAscore3.96
Similarity0.39
CC(C)(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCN1C(=O)N(CCC(N)=O)C1=O
C17H19F12N3O3
MolWeight541.33
TPSA83.71
logP4.97
QED0.38
SAscore3.36
Similarity0.37
C[N+](C)(C)CCCn1cc(C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NCCC(CO)(CO)C(F)F)cn1
C18H29F8N4O4S+
MolWeight549.51
TPSA104.45
logP1.84
QED0.23
SAscore3.87
Similarity0.36
CC(C)(C)C(=O)N1CCC1C(F)(F)C(O)(c1ccc(F)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
C21H19F14NO2
MolWeight583.36
TPSA40.54
logP6.4
QED0.38
SAscore4.04
Similarity0.36
CC(C)(C=CC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(=O)N1CCCCC1N
C19H21F13N2O
MolWeight540.36
TPSA46.33
logP6.16
QED0.3
SAscore4.21
Similarity0.33
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)726.23
???
Molecular Refractivity (MR)85.123
???
Volume393
???
Density1.848
???
pKa5.501
???
Check Acidbase
???
nHA2
???
nHD1
???
nRot12
???
nRing0
???
MaxRing0
???
nHet23
???
fChar0
???
nRig2
???
Flexibility6.0
???
Stereo Centers0
???
TPSA46.17
???
logS-3.883
???
logP1.973
???
Medicinal Chemistry
QED0.145
???
SAscore3.43
???
SCscore2.163
???
Fsp31.0
???
NPscore-0.225
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.043
???
MDCK Permeability-3.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB55.153%
???
VD0.551
???
BBB Penetration---
???
Fu28.637%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor-
???
CYP2C9 substrate-
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+
???
Excretion
CL1.935
???
T1/20.618
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors0.969
???
IGC502.175
???
LC50FM5.909
???
LC50DM4.2
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule3 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???