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O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Optimized 10
O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
C9H5F15O3S
MolWeight478.17
TPSA54.37
logP4.64
QED0.41
SAscore2.96
Similarity0.9
O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(F)c(Cl)c1F
C12H7ClF10O3S
MolWeight456.69
TPSA54.37
logP4.89
QED0.36
SAscore3.15
Similarity0.43
O=C(CCC(F)(F)F)C(F)(F)C(F)(F)N1CCC(F)(C(F)(F)C(F)(F)C(F)(F)F)CC1
C14H12F15NO
MolWeight495.23
TPSA20.31
logP5.76
QED0.33
SAscore3.85
Similarity0.39
CC(F)(F)C1=C(F)C(Cl)=CC(C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)O)N=C1Cl
C13H10Cl2F9NO3S
MolWeight502.18
TPSA66.73
logP5.19
QED0.39
SAscore4.47
Similarity0.37
O=S(=O)(O)CC(F)(F)C(F)(F)N1CCC(C(F)(F)C(F)(F)C(F)(F)C(F)F)C1
C11H11F12NO3S
MolWeight465.26
TPSA57.61
logP3.6
QED0.34
SAscore4.18
Similarity0.37
Nc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(O)C2CC(F)(F)C2)cc1
C18H17F12NO
MolWeight491.32
TPSA46.25
logP6.09
QED0.33
SAscore3.71
Similarity0.33
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(O)=NC(F)(F)C(F)(F)CC1CCC(C(F)(F)F)C1
C14H12F13NO3
MolWeight489.23
TPSA69.89
logP5.53
QED0.2
SAscore4.43
Similarity0.33
CS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)N(c1ccc(C(F)(F)F)cc1)C1CC1
C16H16F9NO2S
MolWeight457.36
TPSA37.38
logP4.97
QED0.41
SAscore3.14
Similarity0.31
CC(CC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)C(=O)C1(F)C(C)(C)C1(F)F)C(F)(F)F
C16H16F14O
MolWeight490.28
TPSA17.07
logP6.85
QED0.32
SAscore4.61
Similarity0.31
C=CC1=CC=C(C(F)(F)C(F)(F)C2CCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)C1
C20H18F13NO
MolWeight535.34
TPSA29.1
logP6.84
QED0.34
SAscore3.73
Similarity0.3
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)528.18
???
Molecular Refractivity (MR)61.717
???
Volume309
???
Density1.709
???
pKa5.323
???
Check Acidacid
???
nHA2
???
nHD1
???
nRot9
???
nRing0
???
MaxRing0
???
nHet21
???
fChar0
???
nRig2
???
Flexibility4.5
???
Stereo Centers0
???
TPSA54.37
???
logS-4.782
???
logP5.274
???
Medicinal Chemistry
QED0.328
???
SAscore2.978
???
SCscore2.259
???
Fsp31.0
???
NPscore-0.112
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.309
???
MDCK Permeability-1.9e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD0.888
???
BBB Penetration---
???
Fu0.196%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor-
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL1.724
???
T1/20.952
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors3.056
???
IGC502.433
???
LC50FM6.146
???
LC50DM6.071
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule4 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???