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N[C@@H](Cc1c[nH]c2[se]ccc12)C(=O)O
N[C@@H](Cc1c[nH]c2[se]ccc12)C(=O)O
Optimized 10
N[C@@H](Cc1c[nH]c2[nH]c[n+](-c3ccccc3I)c12)C(=O)O
C14H14IN4O2+
MolWeight397.02
TPSA98.78
logP0.56
QED0.4
SAscore3.92
Similarity0.38
N[C@@H](Cc1c[nH]c2scc(Cc3cnccn3)c12)C(=O)O
C14H14N4O2S
MolWeight302.08
TPSA104.89
logP-0.38
QED0.66
SAscore3.48
Similarity0.36
N[C@@H](CC1=CNc2[nH]ccc2C(I)=NC1)C(=O)O
C11H13IN4O2
MolWeight360.01
TPSA103.5
logP0.17
QED0.61
SAscore4.28
Similarity0.35
N[C@@H](Cc1c[nH]c2sccc12)C(=O)Oc1ccsc1
C13H12N2O2S2
MolWeight292.03
TPSA68.11
logP2.22
QED0.73
SAscore3.43
Similarity0.34
N[C@@H](Cc1c[nH]c2[nH]ccc12)C(=O)O[IH]c1c[nH]cn1
C12H14IN5O2
MolWeight387.02
TPSA112.58
logP0.42
QED0.49
SAscore4.62
Similarity0.33
N[C@@H](Cc1c[nH]c2scc(C(=O)O)c12)c1cccs1
C13H12N2O2S2
MolWeight292.03
TPSA79.11
logP3.03
QED0.69
SAscore3.43
Similarity0.31
C=C1C(C[C@H](N)C(=O)O)=CNc2scc(I)c21
C11H11IN2O2S
MolWeight361.96
TPSA75.35
logP1.58
QED0.72
SAscore4.34
Similarity0.31
N[C@@H](CC1=CC=C2NC(Cc3ccccn3)=CC12)C(=O)O
C16H17N3O2
MolWeight283.13
TPSA88.24
logP1.03
QED0.76
SAscore4.15
Similarity0.29
CC12C(C[C@H](N)C(=O)O)=CNC1NC(=O)CSc1sccc12
C14H17N3O3S2
MolWeight339.07
TPSA104.45
logP0.67
QED0.65
SAscore4.79
Similarity0.28
N[C@@H](CC1=CNC2=NC(=Nc3ccc(F)cc3Br)SC12)C(=O)O
C14H12BrFN4O2S
MolWeight397.98
TPSA100.07
logP2.31
QED0.72
SAscore4.35
Similarity0.27
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)257.15
???
Molecular Refractivity (MR)54.554
???
Volume182
???
Density1.413
???
pKa9.348
???
Check Acidacid
???
nHA2
???
nHD3
???
nRot3
???
nRing2
???
MaxRing8
???
nHet5
???
fChar0
???
nRig10
???
Flexibility0.3
???
Stereo Centers1
???
TPSA79.11
???
logS-1.891
???
logP0.179
???
Medicinal Chemistry
QED0.686
???
SAscore4.032
???
SCscore3.014
???
Fsp30.222
???
NPscore0.517
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.627
???
MDCK Permeability-1.9e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB24.430%
???
VD0.947
???
BBB Penetration-
???
Fu79.288%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.777
???
T1/20.78
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity+
???
FDAMDD--
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.348
???
IGC500.295
???
LC50FM3.985
???
LC50DM10.144
???
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 Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???