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CCC(Br)(CC)C(=O)NC(N)=O
CCC(Br)(CC)C(=O)NC(N)=O
Optimized 10
CCC(Br)(CC)C(=O)NC(=O)c1nn[nH]n1
C8H12BrN5O2
MolWeight289.02
TPSA100.63
logP1.28
QED0.78
SAscore3.43
Similarity0.52
CCC(Br)(CC)C(=O)NC(=O)n1cc(N)cc1Br
C11H15Br2N3O2
MolWeight378.95
TPSA77.12
logP2.62
QED0.79
SAscore3.68
Similarity0.51
CCC(Br)(CC)C(=O)N[C@@H]1CCN(C(=O)NC(N)=O)CC1C
C14H25BrN4O3
MolWeight376.11
TPSA104.53
logP1.42
QED0.65
SAscore3.78
Similarity0.47
CCC(Br)(CC)C(=O)Nc1ncc(N)s1
C9H14BrN3OS
MolWeight291.0
TPSA68.01
logP2.47
QED0.84
SAscore3.4
Similarity0.43
CCC(Br)(CC)C(=O)N1CCOCC1(CC)C(=O)NC(N)=O
C14H24BrN3O4
MolWeight377.1
TPSA101.73
logP1.44
QED0.7
SAscore4.05
Similarity0.42
CCC(Br)(CC)C(=O)N(C)C(=O)NC1(C(N)=O)CC1
C12H20BrN3O3
MolWeight333.07
TPSA92.5
logP1.53
QED0.74
SAscore3.45
Similarity0.42
CCC(Br)(CC)C(=O)N1CC(SC(N)=O)C1(F)F
C10H15BrF2N2O2S
MolWeight344.0
TPSA63.4
logP2.34
QED0.63
SAscore4.62
Similarity0.41
CCC(Br)(CC)C(=O)n1c(N)nn(C(N)=O)c1=O
C9H14BrN5O3
MolWeight319.03
TPSA126.0
logP0.59
QED0.77
SAscore3.72
Similarity0.41
CCC(Br)(CC)C(=O)NC1=NC=CSN1
C9H14BrN3OS
MolWeight291.0
TPSA53.49
logP1.88
QED0.62
SAscore4.31
Similarity0.39
CCC(Br)(CC)C(=O)n1ncnc1N
C8H13BrN4O
MolWeight260.03
TPSA73.8
logP1.66
QED0.84
SAscore3.63
Similarity0.37
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)237.1
???
Molecular Refractivity (MR)49.966
???
Volume178
???
Density1.332
???
pKa8.544
???
Check Acidbase
???
nHA2
???
nHD2
???
nRot3
???
nRing0
???
MaxRing0
???
nHet5
???
fChar0
???
nRig2
???
Flexibility1.5
???
Stereo Centers0
???
TPSA72.19
???
logS-2.267
???
logP1.135
???
Medicinal Chemistry
QED0.722
???
SAscore3.108
???
SCscore2.008
???
Fsp30.714
???
NPscore-0.536
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.983
???
MDCK Permeability-7.9e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB37.553%
???
VD1.184
???
BBB Penetration+++
???
Fu54.375%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.188
???
T1/20.701
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion-
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors0.495
???
IGC50-0.001
???
LC50FM3.404
???
LC50DM10.374
???
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 Rule2 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???