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CCCCCCCCCCCC(=O)N[C@H](CCCC)CO[P@@](=O)(O)OCCO
CCCCCCCCCCCC(=O)N[C@H](CCCC)CO[P@@](=O)(O)OCCO
Optimized 10
CCCCCCCCCCCC(=O)N[C@H](CCCC)CO[P@@](=O)(O)OCCOC
C21H44NO6P
MolWeight437.29
TPSA94.09
logP5.06
QED0.19
SAscore3.19
Similarity0.85
CCCCCCCCCCCC(=O)N[C@H](CCCC)COP(=O)(O)O
C18H38NO5P
MolWeight379.25
TPSA95.86
logP4.9
QED0.25
SAscore2.8
Similarity0.79
CCCCCCCCCCCC(=O)N[C@H](CCCC)CO[P@@]1(=O)OCCOC1CO
C22H44NO6P
MolWeight449.29
TPSA94.09
logP4.86
QED0.22
SAscore4.1
Similarity0.6
CCCCCCCCCCCC(=O)N[C@H](CC)CO[P@@](=O)(O)OCc1ccccn1
C22H39N2O5P
MolWeight442.26
TPSA97.75
logP4.9
QED0.23
SAscore3.23
Similarity0.6
CCCCCCCCCCCC(=O)N[C@H](COCC)C1CC1
C19H37NO2
MolWeight311.28
TPSA38.33
logP5.75
QED0.44
SAscore2.68
Similarity0.49
CCCCCCCCCCCC(=O)N[C@H](COCC)C1OCCO1
C19H37NO4
MolWeight343.27
TPSA56.79
logP4.5
QED0.46
SAscore3.08
Similarity0.46
CCCCCCCCCCCC(=O)N[C@H](COCC)COS(=O)(=O)N1CCOCC1
C21H42N2O6S
MolWeight450.28
TPSA94.17
logP3.73
QED0.32
SAscore3.13
Similarity0.46
CCCCCCCCCCC(=O)N[C@H](CCCO)C1OCCO1
C18H35NO4
MolWeight329.26
TPSA67.79
logP3.89
QED0.48
SAscore3.07
Similarity0.45
CCCCCCCCCCCC(=O)N1C(O)=NOC[C@H]1CCCC
C19H36N2O3
MolWeight340.27
TPSA62.13
logP5.48
QED0.47
SAscore3.23
Similarity0.42
CCCCCCCCCCC(=O)N[C@H]1COC(O)C1C
C16H31NO3
MolWeight285.23
TPSA58.56
logP3.56
QED0.61
SAscore3.36
Similarity0.37
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)423.53
???
Molecular Refractivity (MR)112.115
???
Volume426
???
Density0.994
???
pKa5.316
???
Check Acidacid
???
nHA5
???
nHD3
???
nRot20
???
nRing0
???
MaxRing0
???
nHet8
???
fChar0
???
nRig2
???
Flexibility10.0
???
Stereo Centers2
???
TPSA105.09
???
logS-2.736
???
logP4.708
???
Medicinal Chemistry
QED0.193
???
SAscore3.214
???
SCscore4.688
???
Fsp30.95
???
NPscore0.498
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.428
???
MDCK Permeability2.8e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD0.516
???
BBB Penetration--
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor++
???
CYP3A4 substrate---
???
Excretion
CL0.659
???
T1/20.999
???
Toxicity
hERG Blockers+
???
H-HT-
???
DILI++
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization+
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors0.797
???
IGC502.495
???
LC50FM5.19
???
LC50DM6.553
???
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---
???