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N.O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
N.O=C(O)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=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)C1CC1
C11H6F12O3
MolWeight414.14
TPSA54.37
logP3.86
QED0.61
SAscore3.04
Similarity0.61
NNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CN1CC(O)(C(F)(F)F)C1
C10H10F11N3O2
MolWeight413.19
TPSA78.59
logP1.13
QED0.26
SAscore3.57
Similarity0.4
Cn1cccc1C(C)(F)C(F)=CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
C14H10F11NO
MolWeight417.22
TPSA22.0
logP5.1
QED0.47
SAscore3.93
Similarity0.4
O=C(O)C(O)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)c1ccc(F)cc1
C12H6F10O3
MolWeight388.16
TPSA57.53
logP3.57
QED0.76
SAscore3.35
Similarity0.39
Cc1cc(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F)c(C)s1
C13H10F10O2S
MolWeight420.27
TPSA26.3
logP5.47
QED0.45
SAscore3.14
Similarity0.38
O=c1[nH]c(F)cc(F)c1[C@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
C10H4F11NO2
MolWeight379.12
TPSA53.09
logP3.15
QED0.62
SAscore3.82
Similarity0.36
O=C(O)C(F)(F)C(F)(F)C(=O)NCCc1ccc(C(F)(F)F)c(C(F)(F)F)c1
C14H9F10NO3
MolWeight429.21
TPSA66.4
logP3.74
QED0.68
SAscore2.74
Similarity0.33
C=CC(C)(C)C(F)(F)c1nc(C(F)(F)C(F)(F)C(F)(F)C(=O)O)ccc1C
C16H15F8NO2
MolWeight405.29
TPSA50.19
logP5.14
QED0.51
SAscore3.51
Similarity0.33
CC(C)(C(=O)O)C(F)(F)C(F)(F)C(F)(F)NC(=O)C1C=C(F)C(F)(F)C1
C13H12F9NO3
MolWeight401.23
TPSA66.4
logP3.58
QED0.53
SAscore4.35
Similarity0.28
COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)c1ccc(C2CC(C(=O)O)C2)cc1
C17H14F8O4
MolWeight434.28
TPSA63.6
logP4.59
QED0.48
SAscore2.9
Similarity0.28
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)431.09
???
Molecular Refractivity (MR)48.395
???
Volume233
???
Density1.85
???
pKa4.28
???
Check Acidacid
???
nHA2
???
nHD2
???
nRot6
???
nRing0
???
MaxRing0
???
nHet18
???
fChar0
???
nRig1
???
Flexibility6.0
???
Stereo Centers0
???
TPSA72.3
???
logS-3.839
???
logP4.607
???
Medicinal Chemistry
QED0.604
???
SAscore2.786
???
SCscore1.706
???
Fsp30.875
???
NPscore-0.237
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.811
???
MDCK Permeability1.1e-05
???
Pgp-inhibitor--
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB91.575%
???
VD1.322
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL0.908
???
T1/20.448
???
Toxicity
hERG Blockers++
???
H-HT-
???
DILI+
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors3.379
???
IGC502.054
???
LC50FM6.333
???
LC50DM7.194
???
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 Rule1 alert(s)
???
SureChEMBL Rule3 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor--
???