BackBack |Pangu Molecule Optimizer
CCNCCCCNCCCCNCCCCNCC
CCNCCCCNCCCCNCCCCNCC
Optimized 10
CCNCCCCCNCCCCNCCCCNCCCCNCC
C21H49N5
MolWeight371.4
TPSA60.15
logP2.49
QED0.18
SAscore1.97
Similarity0.76
CCNCCCC/C=C/C(O)CNCCCCNCCCCNCC
C20H44N4O
MolWeight356.35
TPSA68.35
logP2.43
QED0.17
SAscore3.17
Similarity0.71
CCNCCCCNCCCCNCCCCn1cccc1CNCC
C21H43N5
MolWeight365.35
TPSA53.05
logP2.79
QED0.28
SAscore2.53
Similarity0.68
CCNCCCCNCCCCNC1CCCNC1CNCCCCNCC
C22H50N6
MolWeight398.41
TPSA72.18
logP1.54
QED0.17
SAscore3.54
Similarity0.67
CCNCCCCNCCCCNCCCCN1CCCCN1CC
C20H45N5
MolWeight355.37
TPSA42.57
logP2.54
QED0.35
SAscore2.78
Similarity0.62
CCNCCCCNCCCCNCCC1CNCCCCN(CCCCNCC)C1
C25H56N6
MolWeight440.46
TPSA63.39
logP3.06
QED0.19
SAscore3.57
Similarity0.6
CCCCCNCC1OCCNC(CCCNCCCCNCCCCNCC)C1C
C25H55N5O
MolWeight441.44
TPSA69.38
logP3.64
QED0.18
SAscore3.86
Similarity0.57
CCNCCCCNCCCCNC1CCCN(CCCCNCC)/C1=N/C=C/Cl
C23H47ClN6
MolWeight442.36
TPSA63.72
logP3.33
QED0.23
SAscore3.73
Similarity0.56
CCCCCCN1CCCCNC1C(O)CNCCCCNCCCCNCC
C23H51N5O
MolWeight413.41
TPSA71.59
logP2.49
QED0.21
SAscore3.56
Similarity0.48
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
???
Volume327
???
Density0.876
???
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---
???