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O=C(O)C1=C(C(=O)Nc2c(F)c(F)c(-c3cccc(OC(F)(F)F)c3)c(F)c2F)C=CC1
O=C(O)C1=C(C(=O)Nc2c(F)c(F)c(-c3cccc(OC(F)(F)F)c3)c(F)c2F)C=CC1
Optimized 10
O=C(O)C1=C(C(=O)Nc2c(F)c(F)c(-c3cccc(OC(F)(F)F)c3)c(F)c2F)C=CCC1
C21H12F7NO4
MolWeight475.07
TPSA75.63
logP5.4
QED0.44
SAscore3.13
Similarity0.88
O=C(O)C1=C(C(=O)Nc2c(F)c(F)c(-c3cccc(NC(=O)C(F)(F)F)c3)c(F)c2F)CC=CS1
C21H11F7N2O4S
MolWeight520.03
TPSA95.5
logP4.78
QED0.37
SAscore3.28
Similarity0.62
O=C(O)C1=C(C(=O)NC2=C(F)C(F)=C(c3cccc(OC(F)(F)F)c3)C2=O)CC=C1
C19H10F5NO5
MolWeight427.05
TPSA92.7
logP3.37
QED0.7
SAscore3.4
Similarity0.61
O=C(O)C1=C(C(=O)Nc2c(F)c(F)c(C3=CC3)c(F)c2F)CC=C1
C16H9F4NO3
MolWeight339.05
TPSA66.4
logP2.99
QED0.65
SAscore3.35
Similarity0.55
O=C(O)C1=C(C(=O)Nc2c(F)c(F)c(-c3ccccc3F)c(F)c2F)C=C1
C18H8F5NO3
MolWeight381.04
TPSA66.4
logP3.21
QED0.62
SAscore2.96
Similarity0.53
O=C(O)C1=C(C(=O)Nc2c(F)c(F)c(S(=O)(=O)Nc3cccc(C(F)F)c3)c(F)c2F)CC=C1
C20H12F6N2O5S
MolWeight506.04
TPSA112.57
logP3.85
QED0.38
SAscore3.2
Similarity0.53
NC1=C(C(=O)Nc2ncc(-c3cccc(OC(F)(F)F)c3)c(F)c2F)CC=C1
C18H12F5N3O2
MolWeight397.08
TPSA77.24
logP3.26
QED0.76
SAscore3.12
Similarity0.52
O=C(O)C1=C(C(=O)NC=C(F)C(F)=C(c2cccc(OC(F)(F)F)c2)C(F)F)C=CC1
C19H12F7NO4
MolWeight451.07
TPSA75.63
logP4.27
QED0.46
SAscore3.75
Similarity0.51
O=C(O)C1=C(C(=O)Nc2c(F)c(F)cc(C(F)(F)F)c2F)CC=C1
C14H7F6NO3
MolWeight351.03
TPSA66.4
logP2.87
QED0.65
SAscore3.15
Similarity0.51
O=C(O)C1=C(C(=O)Nc2c(F)c(F)c(C(=O)O)c(F)c2F)C=C1
C13H5F4NO5
MolWeight331.01
TPSA103.7
logP1.32
QED0.58
SAscore3.1
Similarity0.4
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)461.29
???
Molecular Refractivity (MR)95.442
???
Volume339
???
Density1.361
???
pKa4.475
???
Check Acidacid
???
nHA3
???
nHD2
???
nRot5
???
nRing3
???
MaxRing6
???
nHet12
???
fChar0
???
nRig19
???
Flexibility0.263
???
Stereo Centers0
???
TPSA75.63
???
logS-5.983
???
logP5.088
???
Medicinal Chemistry
QED0.481
???
SAscore3.109
???
SCscore3.652
???
Fsp30.1
???
NPscore-0.363
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.851
???
MDCK Permeability2.2e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD0.514
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.244
???
T1/20.984
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI---
???
AMES Toxicity--
???
FDAMDD+
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors2.174
???
IGC502.368
???
LC50FM6.448
???
LC50DM7.236
???
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 Rule1 alert(s)
???
Skin Sensitization Rule6 alert(s)
???
Aquatic Toxicity Rule5 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule2 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???