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CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
Optimized 10
CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CCO2)cc1
C21H20ClN3O5
MolWeight429.11
TPSA108.06
logP3.48
QED0.55
SAscore2.9
Similarity0.8
CCN=C(O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
C23H24ClN3O5
MolWeight457.14
TPSA111.55
logP4.3
QED0.37
SAscore2.92
Similarity0.8
CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CCOCC2)o1
C21H22ClN3O6
MolWeight447.12
TPSA121.2
logP3.23
QED0.53
SAscore2.88
Similarity0.75
CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1CN1CCOCC1
C17H20ClN3O5
MolWeight381.11
TPSA108.06
logP2.54
QED0.73
SAscore2.73
Similarity0.71
CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(C2CC2)cc1
C21H19ClN2O4
MolWeight398.1
TPSA95.59
logP4.58
QED0.58
SAscore2.63
Similarity0.67
CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1[C@@H]1CN(Cc2ccccc2)CCO1
C23H24ClN3O5
MolWeight457.14
TPSA108.06
logP4.17
QED0.52
SAscore3.26
Similarity0.61
CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1CN1CCCC1
C17H20ClN3O4
MolWeight365.11
TPSA98.83
logP3.2
QED0.75
SAscore2.68
Similarity0.58
CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1Cc1ccc(C(N)=O)cc1
C20H18ClN3O5
MolWeight415.09
TPSA138.68
logP2.92
QED0.49
SAscore2.64
Similarity0.57
CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CC3CCC2CO3)cc1O
C25H26ClN3O6
MolWeight499.15
TPSA128.29
logP4.21
QED0.4
SAscore4.59
Similarity0.56
CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CCO)o1
C18H17ClN2O6
MolWeight392.08
TPSA128.96
logP3.03
QED0.51
SAscore2.93
Similarity0.55
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)457.91
???
Molecular Refractivity (MR)119.818
???
Volume393
???
Density1.165
???
pKa4.516
???
Check Acidbase
???
nHA7
???
nHD3
???
nRot6
???
nRing4
???
MaxRing6
???
nHet9
???
fChar0
???
nRig24
???
Flexibility0.25
???
Stereo Centers0
???
TPSA108.06
???
logS-4.052
???
logP3.655
???
Medicinal Chemistry
QED0.518
???
SAscore2.652
???
SCscore4.964
???
Fsp30.304
???
NPscore-1.032
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.527
???
MDCK Permeability-7.9e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB86.548%
???
VD0.523
???
BBB Penetration-
???
Fu3.628%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate--
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate+
???
CYP3A4 inhibitor++
???
CYP3A4 substrate-
???
Excretion
CL1.292
???
T1/20.966
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.326
???
IGC502.226
???
LC50FM6.154
???
LC50DM7.38
???
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 Rule1 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule3 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???