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CC(C)C(Br)C(=O)NC(N)=O
CC(C)C(Br)C(=O)NC(N)=O
Optimized 10
CC(C)[C@@H](Br)C(=O)NC(N)=Nc1ccc(F)nn1
C10H13BrFN5O
MolWeight317.03
TPSA93.26
logP1.29
QED0.5
SAscore3.72
Similarity0.42
CC(C)C(Sc1ccccc1)C(=O)NC(N)=O
C12H16N2O2S
MolWeight252.09
TPSA72.19
logP2.65
QED0.8
SAscore2.56
Similarity0.4
CC(CNC(=O)N1C=C1)NC(=O)C(Br)C(C)C
C11H18BrN3O2
MolWeight303.06
TPSA61.21
logP1.17
QED0.75
SAscore3.78
Similarity0.39
CC(C)C(Br)C(=O)Nc1cccnc1CC(C)[C@H](F)C(=O)NC(N)=O
C16H22BrFN4O3
MolWeight416.09
TPSA114.18
logP1.6
QED0.59
SAscore3.87
Similarity0.39
CC(C)C(Br)C(=O)N(N)C(=O)c1ccsn1
C9H12BrN3O2S
MolWeight304.98
TPSA76.29
logP1.11
QED0.4
SAscore3.93
Similarity0.35
CC(C)[C@@H](Br)C(=O)NS(=O)(=O)c1cccs1
C9H12BrNO3S2
MolWeight324.94
TPSA63.24
logP2.08
QED0.86
SAscore2.96
Similarity0.35
CC(C)C(Br)C(=O)N1C(=O)C(N)C1=O
C8H11BrN2O3
MolWeight262.0
TPSA80.47
logP0.58
QED0.42
SAscore3.69
Similarity0.35
CC(C)C(Br)C(=O)NC(C)(C)c1ncco1
C11H17BrN2O2
MolWeight288.05
TPSA55.13
logP2.39
QED0.87
SAscore3.65
Similarity0.33
CC(C)C(Br)C(=O)N1CCCC1CC(C)C(Br)C(N)=O
C14H24Br2N2O2
MolWeight410.02
TPSA63.4
logP2.75
QED0.68
SAscore4.14
Similarity0.32
CC(C)C(Br)C(=O)NCNC(=O)C(Br)C(=O)NC(C)(C)c1ccc[nH]1
C16H24Br2N4O3
MolWeight478.02
TPSA103.09
logP1.84
QED0.26
SAscore4.12
Similarity0.27
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)223.07
???
Molecular Refractivity (MR)45.279
???
Volume161
???
Density1.386
???
pKa8.305
???
Check Acidbase
???
nHA2
???
nHD2
???
nRot2
???
nRing0
???
MaxRing0
???
nHet5
???
fChar0
???
nRig2
???
Flexibility1.0
???
Stereo Centers1
???
TPSA72.19
???
logS-2.295
???
logP0.601
???
Medicinal Chemistry
QED0.673
???
SAscore2.924
???
SCscore2.098
???
Fsp30.667
???
NPscore-0.731
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.794
???
MDCK Permeability-1.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB17.114%
???
VD0.987
???
BBB Penetration+++
???
Fu67.947%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.053
???
T1/20.561
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.045
???
IGC50-0.682
???
LC50FM3.261
???
LC50DM10.299
???
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 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---
???