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O=C(O)CCC(=O)N[C@@H](C(=O)O)c1ccccc1
O=C(O)CCC(=O)N[C@@H](C(=O)O)c1ccccc1
Optimized 10
O=C(O)CCC(=O)N[C@@H](C(=O)O)c1ccccc1Cl
C12H12ClNO5
MolWeight285.04
TPSA103.7
logP0.55
QED0.73
SAscore2.43
Similarity0.69
O=C(O)CCC(=O)NC(C(=O)O)c1cccc(-c2ccccc2)c1
C18H17NO5
MolWeight327.11
TPSA103.7
logP1.54
QED0.72
SAscore2.33
Similarity0.68
O=C(O)CCC(=O)N[C@@H](C(=O)O)c1ccc(Oc2ccccc2)cc1
C18H17NO6
MolWeight343.11
TPSA112.93
logP1.93
QED0.68
SAscore2.32
Similarity0.65
O=C(O)CCC(=O)N[C@@H](C(=O)O)c1ccc(C(=O)c2ccccc2)cc1
C19H17NO6
MolWeight355.11
TPSA120.77
logP1.36
QED0.62
SAscore2.36
Similarity0.64
O=C(O)CCC(=O)N[C@@H](C1=CC1)c1ccccc1
C14H15NO3
MolWeight245.11
TPSA66.4
logP1.56
QED0.75
SAscore2.65
Similarity0.62
O=C(O)CCC(=O)N[C@@H](C(=O)c1ccc([N+](=O)[O-])o1)c1ccccc1
C16H14N2O7
MolWeight346.08
TPSA139.75
logP1.41
QED0.42
SAscore2.83
Similarity0.59
O=C(O)CCC(=O)N[C@@H](C(=O)O)C(c1ccccc1)c1ccccc1
C19H19NO5
MolWeight341.13
TPSA103.7
logP0.72
QED0.68
SAscore2.41
Similarity0.59
O=C(O)CCC(=O)N[C@@H](C(=O)N(c1ccco1)C1CC1)c1ccccc1
C19H20N2O5
MolWeight356.14
TPSA99.85
logP1.34
QED0.76
SAscore2.96
Similarity0.56
O=C(O)CCC(=O)N[C@@H](C(=O)O)c1ccccc1C(=O)NC1CC1
C16H18N2O6
MolWeight334.12
TPSA132.8
logP-0.42
QED0.55
SAscore2.63
Similarity0.56
O=C(O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)O)c1ccccc1C(F)(F)F
C22H21F3N2O6
MolWeight466.14
TPSA132.8
logP2.25
QED0.43
SAscore3.0
Similarity0.45
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)251.24
???
Molecular Refractivity (MR)61.831
???
Volume222
???
Density1.132
???
pKa7.285
???
Check Acidacid
???
nHA3
???
nHD3
???
nRot6
???
nRing1
???
MaxRing6
???
nHet6
???
fChar0
???
nRig9
???
Flexibility0.667
???
Stereo Centers1
???
TPSA103.7
???
logS-1.321
???
logP0.793
???
Medicinal Chemistry
QED0.693
???
SAscore2.213
???
SCscore1.951
???
Fsp30.25
???
NPscore-0.455
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.839
???
MDCK Permeability-4.6e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB45.352%
???
VD0.523
???
BBB Penetration-
???
Fu58.213%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.614
???
T1/20.184
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI--
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors0.175
???
IGC50-0.245
???
LC50FM3.585
???
LC50DM8.578
???
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---
???