BackBack |Pangu Molecule Optimizer
C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.Cl
C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.Cl
Optimized 10
C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1Cl
C22H22ClN3O4
MolWeight427.89
TPSA74.73
logP4.06
QED0.39
SAscore2.67
Similarity0.74
CCC(C)(C)c1cccc(OCCOC)c1-c1ncnc2cc(OCCOC)c(N)cc12
C25H33N3O4
MolWeight439.56
TPSA88.72
logP4.62
QED0.34
SAscore2.78
Similarity0.52
COCCOc1ccncnc(Nc2cccc(OC)c2)c(C)cc1OCCC#N
C22H26N4O4
MolWeight410.47
TPSA98.52
logP3.98
QED0.59
SAscore2.86
Similarity0.51
CC[C@@H](Nc1ncnc2cc(OCCC(C)C)c(OCOC)cc12)c1cccc(C)c1
C25H33N3O3
MolWeight423.56
TPSA65.5
logP5.91
QED0.39
SAscore2.96
Similarity0.48
C#Cc1cccc(NCCc2nc(OCCOC)c(C(F)(F)F)cc2OC)c1
C20H21F3N2O3
MolWeight394.39
TPSA52.61
logP3.77
QED0.52
SAscore2.77
Similarity0.43
CCC(C)c1ccccc1Nc1ncnc2cc(OCCOC)c(-c3ccccc3)cc12
C27H29N3O2
MolWeight427.55
TPSA56.27
logP6.58
QED0.31
SAscore2.76
Similarity0.42
C#Cc1cccc(C2=NC=Nc3cc(OCCOC)c(NCCCC)cc3O2)c1
C23H25N3O3
MolWeight391.47
TPSA64.44
logP4.4
QED0.51
SAscore3.09
Similarity0.42
CCN(c1ccccc1C)c1nccc2cc(OCCOC)cc(OCCOC)c12
C24H30N2O4
MolWeight410.51
TPSA53.05
logP4.75
QED0.42
SAscore2.6
Similarity0.4
CCn1cnc(-c2ncnc3cc(OCCOC)c(CCCCOC)cc23)c1
C21H28N4O3
MolWeight384.48
TPSA71.29
logP3.51
QED0.47
SAscore2.75
Similarity0.39
C#CC(C)(C)c1cccc(CCNc2ncnc(OCCOC)c2OCCC)c1
C23H31N3O3
MolWeight397.52
TPSA65.5
logP3.86
QED0.43
SAscore2.84
Similarity0.38
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)429.9
???
Molecular Refractivity (MR)119.188
???
Volume362
???
Density1.188
???
pKa4.827
???
Check Acidacid
???
nHA7
???
nHD1
???
nRot10
???
nRing3
???
MaxRing10
???
nHet8
???
fChar0
???
nRig18
???
Flexibility0.556
???
Stereo Centers0
???
TPSA74.73
???
logS-5.811
???
logP3.827
???
Medicinal Chemistry
QED0.387
???
SAscore2.561
???
SCscore4.312
???
Fsp30.273
???
NPscore-1.181
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule4 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.272
???
MDCK Permeability7.3e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB94.093%
???
VD3.902
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+
???
CYP2C9 substrate-
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+++
???
Excretion
CL0.858
???
T1/20.668
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.42
???
IGC502.365
???
LC50FM5.499
???
LC50DM6.481
???
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 Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???