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CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I
CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I
Optimized 10
CNC(=O)c1[nH]c(Br)c(NC(C)=O)c1I
C8H9BrIN3O2
MolWeight384.89
TPSA73.99
logP1.44
QED0.68
SAscore3.14
Similarity0.43
CNC(=O)C1=C(I)C(NC(C)=O)=C(I)CS1
C9H10I2N2O2S
MolWeight463.86
TPSA58.2
logP1.6
QED0.61
SAscore3.65
Similarity0.39
CNC(=O)C1=C(Cl)C(NC(C)=O)=C1I
C8H8ClIN2O2
MolWeight325.93
TPSA58.2
logP0.64
QED0.74
SAscore3.14
Similarity0.38
CNC(=O)c1c(I)cc(C)c(NC2CC2)c1I
C12H14I2N2O
MolWeight455.92
TPSA41.13
logP2.41
QED0.69
SAscore2.77
Similarity0.35
CNC(=O)C1=C(I)C(C(=O)O)=C(C)[SH]1I
C8H9I2NO3S
MolWeight452.84
TPSA66.4
logP0.79
QED0.44
SAscore4.63
Similarity0.35
CNC(=O)c1oc(I)c(NC(C)C)c1I
C9H12I2N2O2
MolWeight433.9
TPSA54.27
logP2.47
QED0.72
SAscore3.45
Similarity0.3
CNC(=O)c1snc(C)c1I
C6H7IN2OS
MolWeight281.93
TPSA41.99
logP1.7
QED0.79
SAscore3.09
Similarity0.25
CNC(=O)C1=C(I)C(C)=N1
C6H7IN2O
MolWeight249.96
TPSA41.46
logP0.67
QED0.69
SAscore3.49
Similarity0.24
CNC(=O)C1=C(I)C1
C5H6INO
MolWeight222.95
TPSA29.1
logP0.92
QED0.65
SAscore3.19
Similarity0.22
C=CCCC1SC(C(=O)NC)=C1I
C9H12INOS
MolWeight308.97
TPSA29.1
logP2.56
QED0.64
SAscore4.15
Similarity0.18
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)613.92
???
Molecular Refractivity (MR)99.246
???
Volume288
???
Density2.132
???
pKa5.334
???
Check Acidacid
???
nHA3
???
nHD3
???
nRot3
???
nRing1
???
MaxRing6
???
nHet9
???
fChar0
???
nRig9
???
Flexibility0.333
???
Stereo Centers0
???
TPSA95.5
???
logS-2.379
???
logP2.517
???
Medicinal Chemistry
QED0.457
???
SAscore2.792
???
SCscore2.487
???
Fsp30.182
???
NPscore-0.388
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.634
???
MDCK Permeability-4.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA---
???
F20%+++
???
F30%+++
???
Distribution
PPB13.562%
???
VD0.151
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+
???
Excretion
CL1.23
???
T1/20.32
???
Toxicity
hERG Blockers+++
???
H-HT--
???
DILI---
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.061
???
IGC502.067
???
LC50FM5.63
???
LC50DM4.723
???
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 Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???