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CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
Optimized 10
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](C)OC(=O)CCNCCN
C26H52N2O4
MolWeight456.39
TPSA90.65
logP6.51
QED0.14
SAscore2.89
Similarity0.48
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OCCS1(=O)=O
C23H44O6S
MolWeight448.29
TPSA89.9
logP5.66
QED0.22
SAscore3.58
Similarity0.38
CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1OCCN1C(N)=O
C23H44N2O4
MolWeight412.33
TPSA81.86
logP5.94
QED0.24
SAscore3.01
Similarity0.37
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1OC(=O)C[C@H]1CN
C24H45NO4
MolWeight411.33
TPSA78.62
logP6.26
QED0.22
SAscore3.22
Similarity0.37
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](C)OC1CCCCC1
C27H52O3
MolWeight424.39
TPSA35.53
logP9.27
QED0.15
SAscore2.77
Similarity0.37
CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1OCCO[P@@]1(=O)C(N)=O
C23H44NO6P
MolWeight461.29
TPSA104.92
logP6.63
QED0.13
SAscore3.79
Similarity0.37
CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CN1CCOC1=O
C23H43NO5
MolWeight413.31
TPSA76.07
logP5.51
QED0.23
SAscore2.86
Similarity0.36
CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1OCCOC1=O
C23H42O5
MolWeight398.3
TPSA61.83
logP6.54
QED0.22
SAscore2.89
Similarity0.35
CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CO[S@@]1=O
C20H38O4S
MolWeight374.25
TPSA52.6
logP6.13
QED0.24
SAscore3.51
Similarity0.35
CCCCCCCCCCCCCCCCC(=O)OC[C@H]1OC(=O)NC1=O
C21H37NO5
MolWeight383.27
TPSA81.7
logP5.62
QED0.28
SAscore2.92
Similarity0.34
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)748.08
???
Molecular Refractivity (MR)210.715
???
Volume789
???
Density0.948
???
pKa4.728
???
Check Acidacid
???
nHA8
???
nHD2
???
nRot41
???
nRing0
???
MaxRing0
???
nHet10
???
fChar0
???
nRig3
???
Flexibility13.667
???
Stereo Centers2
???
TPSA134.38
???
logS-3.204
???
logP12.057
???
Medicinal Chemistry
QED0.036
???
SAscore3.601
???
SCscore4.096
???
Fsp30.951
???
NPscore0.556
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.427
???
MDCK Permeability-1.2e-05
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD0.326
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor+
???
CYP3A4 substrate---
???
Excretion
CL1.678
???
T1/21.0
???
Toxicity
hERG Blockers+++
???
H-HT--
???
DILI---
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.37
???
IGC502.536
???
LC50FM5.547
???
LC50DM4.36
???
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 Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+
???
HIV inhibitor---
???