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CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O
Optimized 10
CCCCC/C=C\C/C=C\C/C=C\CCC(=O)O
C16H26O2
MolWeight250.19
TPSA37.3
logP5.79
QED0.42
SAscore2.63
Similarity0.83
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)n1nnnn1
C18H29N5O
MolWeight331.24
TPSA73.56
logP4.87
QED0.4
SAscore3.27
Similarity0.69
CCCCC/C=C\C/C=C\C/C=C\CCCCc1occc1C(=O)O
C22H32O3
MolWeight344.24
TPSA50.44
logP7.23
QED0.3
SAscore2.84
Similarity0.68
CCCCC/C=C\C/C=C\C/C=C\c1[nH]ccc1OCCCCC(=O)O
C22H33NO3
MolWeight359.25
TPSA62.32
logP6.55
QED0.29
SAscore2.99
Similarity0.63
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H]1CCC(=O)N1
C23H37NO3
MolWeight375.28
TPSA55.4
logP5.73
QED0.24
SAscore3.34
Similarity0.63
CCCCC/C=C\C/C=C\C/C=C\C1[C@H](CCCCC(=O)O)OCCN1C
C23H39NO3
MolWeight377.29
TPSA49.77
logP5.56
QED0.33
SAscore3.86
Similarity0.61
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N1[CH]CC[C@H]1CSCC
C25H42NOS
MolWeight404.3
TPSA20.31
logP7.52
QED0.2
SAscore3.89
Similarity0.6
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H]1CCCCN1CCOC
C26H46N2O2
MolWeight418.36
TPSA41.57
logP6.21
QED0.23
SAscore3.35
Similarity0.57
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NC1CCCNC1=O
C26H42N2O2
MolWeight414.32
TPSA58.2
logP6.19
QED0.24
SAscore3.39
Similarity0.57
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCCCCC/C=C\CC1C(=O)NC1=O
C29H45NO4
MolWeight471.33
TPSA72.47
logP7.4
QED0.06
SAscore3.13
Similarity0.5
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)278.44
???
Molecular Refractivity (MR)86.9
???
Volume306
???
Density0.91
???
pKa8.425
???
Check Acidacid
???
nHA1
???
nHD1
???
nRot13
???
nRing0
???
MaxRing0
???
nHet2
???
fChar0
???
nRig4
???
Flexibility3.25
???
Stereo Centers0
???
TPSA37.3
???
logS-4.718
???
logP5.661
???
Medicinal Chemistry
QED0.348
???
SAscore2.55
???
SCscore1.872
???
Fsp30.611
???
NPscore1.134
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.837
???
MDCK Permeability1.4e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB100.000%
???
VD2.163
???
BBB Penetration---
???
Fu31.867%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.397
???
T1/20.173
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD++
???
Skin Sensitization+++
???
Carcinogencity--
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.459
???
IGC501.827
???
LC50FM5.46
???
LC50DM8.653
???
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---
???