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O=C1CCCCCCCCCCCC(=O)OCCO1
O=C1CCCCCCCCCCCC(=O)OCCO1
Optimized 10
O=C1CCCCCCCCCCCCC(=O)OCCO1
C16H28O4
MolWeight284.4
TPSA52.6
logP3.77
QED0.64
SAscore2.48
Similarity0.95
C=C1CCCCCCCCCCCC(=O)OCCOC1=O
C17H28O4
MolWeight296.41
TPSA52.6
logP3.93
QED0.5
SAscore2.98
Similarity0.8
O=C1CCCCCCCCCCCC(=O)OCCN=CCO1
C17H29NO4
MolWeight311.42
TPSA64.96
logP3.45
QED0.64
SAscore3.3
Similarity0.75
O=C1CCCCCCCCCCC(=O)OCCOCC1
C16H28O4
MolWeight284.4
TPSA52.6
logP3.42
QED0.64
SAscore2.75
Similarity0.71
O=C1CCCCCCCCCCC(=O)OCCOCCN1
C16H29NO4
MolWeight299.41
TPSA64.63
logP2.58
QED0.7
SAscore2.8
Similarity0.68
O=C1CCCCCCCCCCCC(=O)OCCCCC1
C18H32O3
MolWeight296.45
TPSA43.37
logP4.96
QED0.59
SAscore2.59
Similarity0.66
CC1CCCCCCC(=O)OCCCCOC(=O)CCC1
C17H30O4
MolWeight298.42
TPSA52.6
logP4.01
QED0.63
SAscore3.24
Similarity0.64
C=CCN1CCCCCCCC(=O)OCCOC(=O)CCC1
C17H29NO4
MolWeight311.42
TPSA55.84
logP2.69
QED0.58
SAscore2.9
Similarity0.64
O=C1CCCCCCCCCCCCCCOCCO1
C17H32O3
MolWeight284.44
TPSA35.53
logP4.63
QED0.61
SAscore2.5
Similarity0.63
O=C1CCCCCCCCCCC(=O)OCCCCC(=O)N1
C17H29NO4
MolWeight311.42
TPSA72.47
logP3.26
QED0.55
SAscore2.74
Similarity0.62
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)270.37
???
Molecular Refractivity (MR)72.705
???
Volume275
???
Density0.983
???
pKa7.901
???
Check Acidbase
???
nHA4
???
nHD0
???
nRot0
???
nRing1
???
MaxRing17
???
nHet4
???
fChar0
???
nRig19
???
Flexibility0.0
???
Stereo Centers0
???
TPSA52.6
???
logS-3.243
???
logP3.378
???
Medicinal Chemistry
QED0.633
???
SAscore2.519
???
SCscore2.278
???
Fsp30.867
???
NPscore0.34
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.467
???
MDCK Permeability1.9e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB76.404%
???
VD3.886
???
BBB Penetration--
???
Fu22.871%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.001
???
T1/20.007
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.298
???
IGC501.222
???
LC50FM4.893
???
LC50DM9.305
???
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---
???