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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)OCCOC(=O)C1CCO[S@]1=O
C24H44O6S
MolWeight460.29
TPSA78.9
logP6.43
QED0.17
SAscore3.61
Similarity0.38
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CN1CCOCC1)OC=O
C26H49NO5
MolWeight455.36
TPSA65.07
logP6.43
QED0.12
SAscore3.0
Similarity0.38
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)C1CCNO1
C23H45NO4
MolWeight399.33
TPSA67.79
logP5.71
QED0.22
SAscore3.42
Similarity0.38
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]1OCCS(=O)(=O)[C@H]1CN
C24H47NO5S
MolWeight461.32
TPSA95.69
logP5.69
QED0.22
SAscore3.56
Similarity0.37
CCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H]1CN
C21H41NO3
MolWeight355.31
TPSA64.85
logP6.04
QED0.21
SAscore2.99
Similarity0.36
CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1OCCS1
C22H42O3S
MolWeight386.29
TPSA35.53
logP7.82
QED0.19
SAscore2.97
Similarity0.35
CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CO[P@@](=O)(O)O1
C20H39O6P
MolWeight406.25
TPSA82.06
logP5.45
QED0.17
SAscore3.46
Similarity0.34
CCCCCCCCCCCCCCCCC(=O)OC[C@H]1OC(=O)NC1=O
C21H37NO5
MolWeight383.27
TPSA81.7
logP5.62
QED0.28
SAscore2.92
Similarity0.34
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)748.08
???
Molecular Refractivity (MR)210.715
???
Volume786
???
Density0.952
???
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---
???