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CC(=O)N[C@@H](Cc1ccc(P(=O)(O)O)c(P(=O)(O)O)c1)C(=O)N[C@H]1CCCCc2cc(OCC3CCCCC3)c(C(N)=O)cc21
CC(=O)N[C@@H](Cc1ccc(P(=O)(O)O)c(P(=O)(O)O)c1)C(=O)N[C@H]1CCCCc2cc(OCC3CCCCC3)c(C(N)=O)cc21
Optimized 10
CCc1cc(C[C@H](NC(C)=O)C(=O)N[C@H]2CCCCC=C2C(N)=O)ccc1P(=O)(O)O
C21H30N3O6P
MolWeight451.19
TPSA158.82
logP0.22
QED0.36
SAscore3.71
Similarity0.48
CC(=O)N[C@@H](CC1CCCCCC1)C(=O)Nc1ccc(P(=O)(O)O)c(C(N)=O)c1
C19H28N3O6P
MolWeight425.17
TPSA158.82
logP1.18
QED0.33
SAscore3.06
Similarity0.47
CC(=O)N[C@@H](Cc1ccc(P(=O)(O)O)c(CCCN)c1)C(=O)NC1CCCCC1
C20H32N3O5P
MolWeight425.21
TPSA141.75
logP0.89
QED0.37
SAscore3.08
Similarity0.44
CC(=O)N[C@@H](Cc1cc2c(s1)CC2)C(=O)N[C@H]1CCCCc2cc(C(N)=O)ccc21
C23H27N3O3S
MolWeight425.18
TPSA101.29
logP2.19
QED0.62
SAscore3.31
Similarity0.43
CCc1cc(C[C@H](NC(C)=O)C(=O)NCC2CCCC(N)CC2)ccc1P(=O)(O)O
C21H34N3O5P
MolWeight439.22
TPSA141.75
logP0.89
QED0.3
SAscore3.63
Similarity0.4
CC(=O)N[C@@H](CCP(=O)(O)O)C(=O)NC1CCc2ccc(C(N)=O)cc21
C16H22N3O6P
MolWeight383.12
TPSA158.82
logP-0.14
QED0.42
SAscore3.33
Similarity0.39
C=C(C(N)=O)C1=C(C=CC[C@H](NC(C)=O)C(=O)N[C@H]2CCCCC(P(=O)(O)O)C2)CCCCC1
C24H38N3O6P
MolWeight495.25
TPSA158.82
logP1.99
QED0.19
SAscore4.37
Similarity0.36
CC(=O)N[C@@H](CCP(=O)(O)O)C(=O)N[C@H]1CCCCC2=CC(C3CC3)=C21
C18H27N2O5P
MolWeight382.17
TPSA115.73
logP1.85
QED0.5
SAscore3.9
Similarity0.35
CC(=O)N[C@@H](CCP(=O)(O)O)C(=O)Nc1ccc(C2CCCCC2)c(N)c1
C18H28N3O5P
MolWeight397.18
TPSA141.75
logP2.26
QED0.35
SAscore3.04
Similarity0.35
CC(=O)N[C@@H](Cc1cc2c(s1)CC2)C(=O)N[C@H]1CCCCC(C(N)=O)CC1
C20H29N3O3S
MolWeight391.19
TPSA101.29
logP1.67
QED0.69
SAscore3.41
Similarity0.34
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)665.62
???
Molecular Refractivity (MR)166.576
???
Volume580
???
Density1.148
???
pKa6.244
???
Check Acidacid
???
nHA6
???
nHD7
???
nRot11
???
nRing4
???
MaxRing11
???
nHet15
???
fChar0
???
nRig29
???
Flexibility0.379
???
Stereo Centers2
???
TPSA225.58
???
logS-2.343
???
logP1.982
???
Medicinal Chemistry
QED0.136
???
SAscore3.989
???
SCscore5.0
???
Fsp30.5
???
NPscore-0.212
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.22
???
MDCK Permeability-2.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB75.250%
???
VD0.423
???
BBB Penetration---
???
Fu31.160%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor++
???
CYP3A4 substrate--
???
Excretion
CL1.588
???
T1/20.54
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.12
???
IGC501.87
???
LC50FM5.25
???
LC50DM4.835
???
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 Rule1 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+
???
HIV inhibitor---
???