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O=C(O)CCCCCC(=O)CCC(=O)O
O=C(O)CCCCCC(=O)CCC(=O)O
Optimized 10
O=C(O)CCCCCC(=O)CCC(=O)OCCC(=O)O
C13H20O7
MolWeight288.12
TPSA117.97
logP0.46
QED0.41
SAscore2.15
Similarity0.71
O=C(O)CCCCCC(=O)CCC(=O)C1CC(=O)NC1=O
C14H19NO6
MolWeight297.12
TPSA117.61
logP0.15
QED0.35
SAscore3.02
Similarity0.56
O=C(O)CCCCCC(=O)CCC(=O)C1CCCC1C1CC1
C18H28O4
MolWeight308.2
TPSA71.44
logP3.75
QED0.59
SAscore3.24
Similarity0.53
CC1(CCC(=O)O)OC(=O)CC1C(=O)CCCCCC(=O)O
C15H22O7
MolWeight314.14
TPSA117.97
logP1.63
QED0.47
SAscore3.5
Similarity0.52
O=C(O)CCC(=O)CCCCCC(=O)CCC(=O)C1CC=CCC1
C19H28O5
MolWeight336.19
TPSA88.51
logP2.87
QED0.41
SAscore3.11
Similarity0.49
O=C(O)CCCCCC(=O)c1ccc(CCCCC(=O)O)cc1
C18H24O5
MolWeight320.16
TPSA91.67
logP2.91
QED0.45
SAscore1.84
Similarity0.49
O=C(O)CCCCCC(=O)CC1C(=O)CCC(=O)C[C@@H]1C(=O)O
C16H22O7
MolWeight326.14
TPSA125.81
logP0.45
QED0.49
SAscore3.41
Similarity0.46
O=C(O)CCC(=O)CCC(=O)CCCCCC(=O)CCCC1CCC(=O)C1
C21H32O6
MolWeight380.22
TPSA105.58
logP3.31
QED0.41
SAscore3.11
Similarity0.44
[NH]c1[nH]c(C(=O)CCCCCO)cc1CC(=O)CCCCCC(=O)O
C18H27N2O5
MolWeight351.19
TPSA131.26
logP2.62
QED0.35
SAscore2.96
Similarity0.43
CSC1CCC(=O)CC1C(=O)CCCCCC(=O)O
C14H22O4S
MolWeight286.12
TPSA71.44
logP2.02
QED0.69
SAscore3.53
Similarity0.37
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)216.23
???
Molecular Refractivity (MR)52.598
???
Volume205
???
Density1.055
???
pKa8.372
???
Check Acidacid
???
nHA3
???
nHD2
???
nRot9
???
nRing0
???
MaxRing0
???
nHet5
???
fChar0
???
nRig3
???
Flexibility3.0
???
Stereo Centers0
???
TPSA91.67
???
logS-1.406
???
logP1.455
???
Medicinal Chemistry
QED0.569
???
SAscore1.939
???
SCscore2.602
???
Fsp30.7
???
NPscore0.752
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.871
???
MDCK Permeability-1.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA++
???
F20%+++
???
F30%+++
???
Distribution
PPB38.454%
???
VD0.483
???
BBB Penetration--
???
Fu52.807%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.835
???
T1/20.007
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI--
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.065
???
IGC50-0.538
???
LC50FM3.897
???
LC50DM9.278
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???