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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
C=C(C)NC(=O)Nc1cc(Nc2cc(F)c(F)c(F)c2)c(Br)cc1F
C16H12BrF4N3O
MolWeight418.19
TPSA53.16
logP5.4
QED0.46
SAscore2.69
Similarity0.6
CC(C)CNC(=O)Nc1cc(Cc2cc(F)c(F)c(F)c2)c(Br)cc1F
C18H17BrF4N2O
MolWeight433.24
TPSA41.13
logP5.37
QED0.48
SAscore2.46
Similarity0.56
CC(C)NC(=O)Nc1cc(=O)c(C(=O)Nc2cc(F)c(C(F)F)c(F)c2)c(F)s1
C17H14F5N3O3S
MolWeight435.37
TPSA87.3
logP4.25
QED0.61
SAscore3.07
Similarity0.52
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
Cc1cc(S(=O)(=O)NC(C)C)cc(NC(=O)Nc2cc(F)c(F)cc2F)c1F
C17H17F4N3O3S
MolWeight419.4
TPSA87.3
logP3.88
QED0.51
SAscore2.47
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
Cc1cc(CNC(=O)c2cc(NC(=O)NC(C)C)ncc2Br)c(F)cc1F
C18H19BrF2N4O2
MolWeight441.28
TPSA83.12
logP3.89
QED0.66
SAscore2.46
Similarity0.48
COCC(=O)Nc1cc(C(=O)c2cc(F)c(F)c(CO)c2)c(Br)cc1F
C17H13BrF3NO4
MolWeight432.19
TPSA75.63
logP3.17
QED0.69
SAscore2.48
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
CC(C)NC(=O)c1ccc(NC(=O)c2c(C(F)F)cnc(F)c2F)c(F)c1
C17H14F5N3O2
MolWeight387.31
TPSA71.09
logP3.83
QED0.6
SAscore2.65
Similarity0.4
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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---
???