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CCNCCCCNCCCCNCCCCNCC
CCNCCCCNCCCCNCCCCNCC
Optimized 10
CCNCCCC/C=C/C(O)CNCCCCNCCCCNCC
C20H44N4O
MolWeight356.35
TPSA68.35
logP2.43
QED0.17
SAscore3.17
Similarity0.71
CCNCCCCNCCCCNCc1ccccc1CNCCCCNCC
C24H47N5
MolWeight405.38
TPSA60.15
logP2.74
QED0.2
SAscore2.24
Similarity0.66
CCNCCCCNCCCCNCCCCN1CCCC[C@H]1CNCC
C22H49N5
MolWeight383.4
TPSA51.36
logP2.59
QED0.26
SAscore2.94
Similarity0.65
CCCCCNCC1CCCN1CCCCNCCCCNCCCCNCC
C24H53N5
MolWeight411.43
TPSA51.36
logP3.78
QED0.21
SAscore2.94
Similarity0.62
CCNCCCCNCCCCNCCCCN1CCCCN1CC
C20H45N5
MolWeight355.37
TPSA42.57
logP2.54
QED0.35
SAscore2.78
Similarity0.62
CCCCCNCC1OCCNC(CCCNCCCCNCCCCNCC)C1C
C25H55N5O
MolWeight441.44
TPSA69.38
logP3.64
QED0.18
SAscore3.86
Similarity0.57
CCNCCCCNCCCCNc1ccc(CNCCCCNC)sc1=O
C21H41N5OS
MolWeight411.3
TPSA77.22
logP2.1
QED0.23
SAscore2.76
Similarity0.56
CCNCCCCNCCCCNC1CCCN(CCCCNCC)/C1=N/C=C/Cl
C23H47ClN6
MolWeight442.36
TPSA63.72
logP3.33
QED0.23
SAscore3.73
Similarity0.56
CC#CCNCCCCN1CCCCN1CCCCNCCCCNCCCCNCC
C26H54N6
MolWeight450.44
TPSA54.6
logP2.9
QED0.15
SAscore3.15
Similarity0.55
CCNCCCCNCCCCN1CCCCNCCCCNCC(CNC)NCCCC1
C26H59N7
MolWeight469.48
TPSA75.42
logP2.3
QED0.23
SAscore3.72
Similarity0.29
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)286.51
???
Molecular Refractivity (MR)90.529
???
Volume329
???
Density0.871
???
pKa9.383
???
Check Acidbase
???
nHA4
???
nHD4
???
nRot17
???
nRing0
???
MaxRing0
???
nHet4
???
fChar0
???
nRig0
???
Stereo Centers0
???
TPSA48.12
???
logS-1.483
???
logP1.725
???
Medicinal Chemistry
QED0.308
???
SAscore1.955
???
SCscore2.625
???
Fsp31.0
???
NPscore-0.069
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.327
???
MDCK Permeability-4.4e-06
???
Pgp-inhibitor---
???
Pgp-substrate--
???
HIA-
???
F20%---
???
F30%---
???
Distribution
PPB59.601%
???
VD6.264
???
BBB Penetration-
???
Fu67.641%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL0.59
???
T1/20.005
???
Toxicity
hERG Blockers--
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization++
???
Carcinogencity-
???
Eye Corrosion+++
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors1.501
???
IGC500.965
???
LC50FM4.166
???
LC50DM7.179
???
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 Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???