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COCCOCCOCCOc1ccc(C(C)(C)CC(C)(C)C)cc1
COCCOCCOCCOc1ccc(C(C)(C)CC(C)(C)C)cc1
Optimized 10
COCCOCCOc1ccc(C(C)(C)CC(C)(C)C)cc1
C19H32O3
MolWeight308.24
TPSA27.69
logP5.01
QED0.63
SAscore2.15
Similarity0.87
COCCOCCOCCOc1ccc(C(C)(C)COC2CCN(C(C)(C)C)CC2)cc1
C26H45NO5
MolWeight451.33
TPSA49.39
logP4.18
QED0.39
SAscore2.7
Similarity0.67
COCCOCCOCCOc1ccc(C(C)(C)COC(C)(C)Cc2nn[nH]n2)cc1
C22H36N4O5
MolWeight436.27
TPSA100.61
logP2.69
QED0.4
SAscore2.95
Similarity0.65
COCCOCCOCCOc1ccc(C(C)(C)c2nnn(C)c2C)cc1
C20H31N3O4
MolWeight377.23
TPSA67.63
logP2.34
QED0.53
SAscore2.67
Similarity0.63
COCCOCCOCCOc1ccc(C(C)(C)C2OCC(C)(C)C2(C)C)cc1
C24H40O5
MolWeight408.29
TPSA46.15
logP4.91
QED0.48
SAscore3.38
Similarity0.62
COCCOCCOCCOc1ccc(C(C)(C)CC(C)(C)C)c2c1OC2
C22H36O5
MolWeight380.26
TPSA46.15
logP4.29
QED0.5
SAscore2.77
Similarity0.62
COCCOCCOCCOc1ccc(C(C)(C)CN2C(=O)CCC2(C)COC)cc1
C24H39NO6
MolWeight437.28
TPSA66.46
logP2.76
QED0.39
SAscore3.37
Similarity0.61
COCCOCCOCCOC1=CC=C(C(C)(C)COc2ccc(C(C)(C)C)cc2)CC1OC
C28H44O6
MolWeight476.31
TPSA55.38
logP5.69
QED0.32
SAscore3.55
Similarity0.61
CCCC1=CC=C(C(C)(C)c2ccc(OCCOCCOCCOC)cc2)CC1
C25H38O4
MolWeight402.28
TPSA36.92
logP5.81
QED0.39
SAscore2.86
Similarity0.58
COCCOCCOCCOc1ccc(C(C)(C)c2ccc(CC(C)=O)cc2)cc1
C25H34O5
MolWeight414.24
TPSA53.99
logP3.58
QED0.43
SAscore2.31
Similarity0.57
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)352.52
???
Molecular Refractivity (MR)102.549
???
Volume364
???
Density0.968
???
pKa6.657
???
Check Acidbase
???
nHA4
???
nHD0
???
nRot12
???
nRing1
???
MaxRing6
???
nHet4
???
fChar0
???
nRig6
???
Flexibility2.0
???
Stereo Centers0
???
TPSA36.92
???
logS-5.198
???
logP4.459
???
Medicinal Chemistry
QED0.521
???
SAscore2.276
???
SCscore2.933
???
Fsp30.714
???
NPscore-0.905
???
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 Permeability1.0
???
MDCK Permeability1.8e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB95.717%
???
VD6.098
???
BBB Penetration-
???
Fu7.634%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL0.874
???
T1/20.321
???
Toxicity
hERG Blockers++
???
H-HT--
???
DILI---
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization+
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors2.595
???
IGC502.262
???
LC50FM5.245
???
LC50DM7.466
???
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 Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???