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CC(C)NC(=O)Nc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)c(Br)cc1F
CC(C)NC(=O)Nc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)c(Br)cc1F
Optimized 10
CCNC(=O)Nc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)c(Br)cc1C
C17H15BrF3N3O2
MolWeight430.22
TPSA70.23
logP4.57
QED0.62
SAscore2.25
Similarity0.69
CC(C)NC(=O)Nc1cccc(-c2ccnc(C(=O)Nc3cc(F)c(F)c(F)c3)c2)n1
C21H18F3N5O2
MolWeight429.4
TPSA96.01
logP4.34
QED0.53
SAscore2.44
Similarity0.53
CC(C)NC(=O)Nc1cc(CNC(=O)Cc2cc(F)c(F)c(F)c2F)ccc1Br
C19H18BrF4N3O2
MolWeight476.27
TPSA70.23
logP4.39
QED0.33
SAscore2.48
Similarity0.52
CC(C)NC(=O)Nc1cc(C(=O)Oc2cc(F)c(F)cc2F)c(Br)cn1
C16H13BrF3N3O3
MolWeight432.2
TPSA80.32
logP4.01
QED0.43
SAscore2.53
Similarity0.49
CC(C)Oc1cnc(F)c(C(=O)Nc2cc(F)c(F)c(F)c2)c1Br
C15H11BrF4N2O2
MolWeight407.16
TPSA51.22
logP4.44
QED0.46
SAscore2.68
Similarity0.49
CC(C)NC(=O)N1CCc2cc(C(=O)Nc3ccc(F)c(F)c3)c(Br)cc21
C19H18BrF2N3O2
MolWeight438.27
TPSA61.44
logP4.46
QED0.74
SAscore2.36
Similarity0.49
Cc1c(NC(=O)Nc2cc(C(=O)NC(C)C)oc2Br)cc(F)c(F)c1F
C16H15BrF3N3O3
MolWeight434.21
TPSA83.37
logP4.55
QED0.62
SAscore2.8
Similarity0.48
CC(C)NC(=O)Nc1nc(C(=O)Nc2cc(F)c(F)cc2F)nn1-c1cccs1
C17H15F3N6O2S
MolWeight424.41
TPSA100.94
logP3.53
QED0.55
SAscore2.83
Similarity0.46
CC(C)NC(=O)N[C@@H](C(=O)Nc1ccc(F)c(F)c1)c1cc(F)ccc1Br
C18H17BrF3N3O2
MolWeight444.25
TPSA70.23
logP4.25
QED0.65
SAscore2.75
Similarity0.45
Cc1nc(NC(=O)c2ccc(Br)c(NC(=O)NC(C)C)c2)nc(C)c1F
C17H19BrFN5O2
MolWeight424.27
TPSA96.01
logP3.78
QED0.7
SAscore2.4
Similarity0.42
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)448.21
???
Molecular Refractivity (MR)95.66
???
Volume320
???
Density1.401
???
pKa5.352
???
Check Acidbase
???
nHA2
???
nHD3
???
nRot4
???
nRing2
???
MaxRing6
???
nHet10
???
fChar0
???
nRig14
???
Flexibility0.286
???
Stereo Centers0
???
TPSA70.23
???
logS-5.92
???
logP4.788
???
Medicinal Chemistry
QED0.465
???
SAscore2.324
???
SCscore3.065
???
Fsp30.176
???
NPscore-1.964
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.665
???
MDCK Permeability3.0e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB92.403%
???
VD0.692
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate+
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL0.854
???
T1/20.961
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors1.7
???
IGC502.268
???
LC50FM6.137
???
LC50DM6.722
???
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 Rule4 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???