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N#Cc1c(C(F)(F)F)cc(O)n2c1nc1ccccc12
N#Cc1c(C(F)(F)F)cc(O)n2c1nc1ccccc12
Optimized 10
N#Cc1c(C(F)(F)F)cc(O)n2c(=O)c3ccccc3nc12
C14H6F3N3O2
MolWeight305.22
TPSA78.39
logP2.44
QED0.65
SAscore2.65
Similarity0.77
N#Cc1c(O)cc(C(F)(F)F)c2c1nc(O)n1c3ccccc3nc21
C16H7F3N4O2
MolWeight344.25
TPSA94.44
logP3.34
QED0.51
SAscore3.05
Similarity0.63
N#Cc1c(C(F)(F)F)cc(O)nc1N1CCc2ccccc21
C15H10F3N3O
MolWeight305.26
TPSA60.15
logP3.37
QED0.88
SAscore2.7
Similarity0.53
CC1=CC(O)=C(C(F)(F)F)C=C(C#N)n2c1nc1ccccc12
C16H10F3N3O
MolWeight317.27
TPSA61.84
logP4.19
QED0.79
SAscore3.36
Similarity0.49
N#Cc1c(C(F)(F)F)cc(O)c2c1=NC(=O)C=2c1ccccc1N
C16H8F3N3O2
MolWeight331.25
TPSA99.47
logP1.22
QED0.77
SAscore3.06
Similarity0.46
N#Cc1c(C(F)(F)F)cc(O)n1-c1cc(=O)n2ccccc2n1
C14H7F3N4O2
MolWeight320.23
TPSA83.32
logP2.08
QED0.74
SAscore3.06
Similarity0.46
N#Cc1c(C(F)(F)F)cc2n1Cc1ccccc1N=C(O)O2
C14H8F3N3O2
MolWeight307.23
TPSA70.54
logP3.37
QED0.81
SAscore3.46
Similarity0.45
N#Cc1c(N2Cc3ccccc3C2=O)cc(F)cc1C(F)(F)F
C16H8F4N2O
MolWeight320.25
TPSA44.1
logP3.88
QED0.75
SAscore2.53
Similarity0.44
CCn1nc(C(F)(F)F)cc1C(=O)n1c(O)nc2ccccc21
C14H11F3N4O2
MolWeight324.26
TPSA72.94
logP2.67
QED0.79
SAscore2.73
Similarity0.42
Cc1c(C(C)(C)C)nc(O)n2c1nc1ccccc12
C15H17N3O
MolWeight255.32
TPSA50.42
logP3.19
QED0.67
SAscore2.77
Similarity0.41
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)277.21
???
Molecular Refractivity (MR)64.08
???
Volume210
???
Density1.32
???
pKa6.394
???
Check Acidbase
???
nHA4
???
nHD1
???
nRot0
???
nRing3
???
MaxRing13
???
nHet7
???
fChar0
???
nRig16
???
Flexibility0.0
???
Stereo Centers0
???
TPSA61.32
???
logS-3.994
???
logP3.084
???
Medicinal Chemistry
QED0.686
???
SAscore2.644
???
SCscore3.403
???
Fsp30.077
???
NPscore-1.572
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.14
???
MDCK Permeability2.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB75.974%
???
VD0.913
???
BBB Penetration+
???
Fu2.498%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+
???
CYP3A4 inhibitor--
???
CYP3A4 substrate--
???
Excretion
CL1.0
???
T1/20.327
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI--
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors1.291
???
IGC501.25
???
LC50FM5.518
???
LC50DM10.456
???
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 Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???