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FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1
FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1
Optimized 10
NC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c(=O)c3n2)cc1
C17H12ClF2N3O2
MolWeight363.06
TPSA77.24
logP3.62
QED0.54
SAscore2.62
Similarity0.75
FC(F)(F)Oc1ccc(Nc2ccc3ccccc3n2)cc1
C16H11F3N2O
MolWeight304.08
TPSA34.15
logP5.0
QED0.75
SAscore1.91
Similarity0.73
O=C1COCC(=O)N1c1cccc2ccc(Nc3ccc(OC(F)(F)F)cc3)nc12
C20H14F3N3O4
MolWeight417.09
TPSA80.76
logP3.34
QED0.65
SAscore2.59
Similarity0.65
FC(F)(F)C[n+]1ccc(Nc2ccc3cccc(Cl)c3n2)cc1
C16H12ClF3N3+
MolWeight338.07
TPSA28.8
logP4.11
QED0.71
SAscore2.82
Similarity0.65
FC(F)(F)OC1=CC=C(Nc2ccc3cccc(Cl)c3n2)C1
C15H10ClF3N2O
MolWeight326.04
TPSA34.15
logP4.39
QED0.86
SAscore2.99
Similarity0.63
FC(F)(F)Oc1ccc(NCn2cc3cccc(Cl)c3n2)cc1
C15H11ClF3N3O
MolWeight341.05
TPSA39.08
logP4.47
QED0.75
SAscore2.54
Similarity0.62
O=S(=O)(Nc1ccc(Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccc2cccc(Cl)c2n1
C22H15ClF3N3O3S
MolWeight493.05
TPSA80.32
logP5.83
QED0.33
SAscore2.4
Similarity0.61
CN(C)c1cccc2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)nc12
C19H16F3N3O2
MolWeight375.12
TPSA54.46
logP4.49
QED0.73
SAscore2.23
Similarity0.59
FC(F)(F)Oc1ccccc1NCCNc1ccc2cccc(Cl)c2n1
C18H15ClF3N3O
MolWeight381.09
TPSA46.18
logP4.86
QED0.57
SAscore2.29
Similarity0.58
NS(=O)(=O)c1ccc(Nc2ccc3cccc(Cl)c3n2)o1
C13H10ClN3O3S
MolWeight323.01
TPSA98.22
logP2.94
QED0.77
SAscore2.7
Similarity0.48
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)338.72
???
Molecular Refractivity (MR)83.161
???
Volume262
???
Density1.293
???
pKa5.409
???
Check Acidbase
???
nHA3
???
nHD1
???
nRot3
???
nRing3
???
MaxRing10
???
nHet7
???
fChar0
???
nRig17
???
Flexibility0.176
???
Stereo Centers0
???
TPSA34.15
???
logS-6.814
???
logP5.53
???
Medicinal Chemistry
QED0.681
???
SAscore2.079
???
SCscore3.069
???
Fsp30.062
???
NPscore-1.554
???
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 Permeability1.421
???
MDCK Permeability1.5e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD4.529
???
BBB Penetration--
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate--
???
Excretion
CL0.981
???
T1/20.73
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors3.314
???
IGC502.303
???
LC50FM6.595
???
LC50DM7.908
???
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 Rule1 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule3 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???