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NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4F)c3[O-])nc2c1
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4F)c3[O-])nc2c1
Optimized 10
COc1c(C(=O)[O-])cc(C(O)CC(=O)[O-])cc1-c1nc2cc(C(N)=O)ccc2[nH]1
C19H15N3O7-2
MolWeight397.09
TPSA181.49
logP-0.61
QED0.45
SAscore3.72
Similarity0.47
NC(=O)c1ccc2[nH]c(C=CC(=Cc3ccccc3F)[C@@H](CC(=O)[O-])C(=O)[O-])nc2c1
C22H16FN3O5-2
MolWeight421.11
TPSA152.03
logP0.75
QED0.5
SAscore3.96
Similarity0.46
NC(=O)c1ccc2[nH]c(-c3cc([C@@H](O)C4CC4)cc4ccccc34)nc2c1
C22H19N3O2
MolWeight357.15
TPSA92.0
logP3.98
QED0.52
SAscore2.86
Similarity0.45
NC1C=Cc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(F)c3F)[nH]c2C=C1
C18H13F2N3O4-2
MolWeight373.09
TPSA134.96
logP0.25
QED0.74
SAscore4.93
Similarity0.41
NC(=O)c1ccc2[nH]c(-c3cc(C(=O)[O-])c[nH]3)nc2ccc2cc1-2
C17H11N4O3-
MolWeight319.08
TPSA127.69
logP0.78
QED0.52
SAscore3.4
Similarity0.37
NC(=O)c1ccc2[nH]c([C@@H](CC(=O)[O-])C(=O)O)nc2c1
C12H10N3O5-
MolWeight276.06
TPSA149.2
logP-1.43
QED0.64
SAscore3.34
Similarity0.37
NC1C=Cc2[nH]c(C(CC(=O)[O-])C(=O)[O-])nc2-c2ccccc2C1
C17H15N3O4-2
MolWeight325.11
TPSA134.96
logP-0.84
QED0.74
SAscore4.55
Similarity0.36
NC(=O)CC=Cc1[nH]c(C2=CC([C@@H](CC(=O)[O-])C(=O)[O-])=CC(=CF)C=C2F)nc1-c1ccccc1
C25H19F2N3O5-2
MolWeight479.13
TPSA152.03
logP2.68
QED0.56
SAscore4.65
Similarity0.36
NC(=O)c1ccc2[nH]c(-c3cc(C(=O)[O-])cs3)nc2c2cccc1-2
C17H10N3O3S-
MolWeight336.04
TPSA111.9
logP1.0
QED0.59
SAscore2.93
Similarity0.36
NC1C=Cc2nc(-c3cc(C(O)C(=O)[O-])cc4ccccc34)[nH]c2C=C1
C20H16N3O3-
MolWeight346.12
TPSA115.06
logP1.28
QED0.66
SAscore4.34
Similarity0.32
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)460.42
???
Molecular Refractivity (MR)113.963
???
Volume382
???
Density1.205
???
pKa5.976
???
Check Acidacid
???
nHA6
???
nHD3
???
nRot7
???
nRing4
???
MaxRing9
???
nHet10
???
fChar-2
???
nRig25
???
Flexibility0.28
???
Stereo Centers1
???
TPSA183.61
???
logS-3.727
???
logP-1.452
???
Medicinal Chemistry
QED0.222
???
SAscore4.293
???
SCscore4.29
???
Fsp30.083
???
NPscore-0.703
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.427
???
MDCK Permeability-6.0e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA-
???
F20%---
???
F30%---
???
Distribution
PPB79.601%
???
VD0.766
???
BBB Penetration---
???
Fu23.940%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.62
???
T1/20.923
???
Toxicity
hERG Blockers-
???
H-HT-
???
DILI+
???
AMES Toxicity+
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.174
???
IGC502.071
???
LC50FM5.354
???
LC50DM6.057
???
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 Rule2 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor---
???