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CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
Optimized 10
CCN=c1c(=O)c2cc(C(=O)O)c(N)nc2oc2ccc(C(C)C)cc12
C19H19N3O4
MolWeight353.14
TPSA118.78
logP2.5
QED0.75
SAscore2.99
Similarity0.79
CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2cc1=O
C17H14N2O5
MolWeight326.09
TPSA123.49
logP1.87
QED0.74
SAscore2.75
Similarity0.79
CC(C)c1oc(=O)c2ccc3c(=O)c4cc(C(=O)O)c(N)nc4oc3cc1-2
C19H14N2O6
MolWeight366.09
TPSA136.63
logP2.71
QED0.55
SAscore3.02
Similarity0.63
CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c2n1
C14H13N3O3
MolWeight271.1
TPSA102.24
logP2.57
QED0.74
SAscore2.72
Similarity0.62
CC(C)c1ccc2oc(N)c(C(=O)O)c(=O)c2c1
C13H13NO4
MolWeight247.08
TPSA93.53
logP2.31
QED0.85
SAscore2.4
Similarity0.61
CC(C)c1ccc2oc3nc(N)c(C(=O)O)c(=O)c-3cc(=O)c2c1
C17H14N2O5
MolWeight326.09
TPSA123.49
logP1.78
QED0.74
SAscore2.71
Similarity0.6
CC(C)c1ccc2cnc(N)c(=O)c3cc(C(=O)O)c(N)nc3oc-2cc1
C19H18N4O4
MolWeight366.13
TPSA145.33
logP2.44
QED0.63
SAscore3.11
Similarity0.6
CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1C1C(=O)C1(C)C
C21H20N2O5
MolWeight380.14
TPSA123.49
logP2.98
QED0.67
SAscore3.5
Similarity0.58
CC1(C)C=c2cc3oc4nc(N)c(C(=O)O)cc4c(=O)c3cc(=O)c2=C1
C19H14N2O5
MolWeight350.09
TPSA123.49
logP0.74
QED0.66
SAscore3.47
Similarity0.56
CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1-c1ccc(N)cc1
C22H19N3O4
MolWeight389.14
TPSA132.44
logP2.9
QED0.36
SAscore2.76
Similarity0.56
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)298.3
???
Molecular Refractivity (MR)83.246
???
Volume254
???
Density1.174
???
pKa6.513
???
Check Acidacid
???
nHA5
???
nHD2
???
nRot2
???
nRing3
???
MaxRing14
???
nHet6
???
fChar0
???
nRig18
???
Flexibility0.111
???
Stereo Centers0
???
TPSA106.42
???
logS-4.602
???
logP2.745
???
Medicinal Chemistry
QED0.704
???
SAscore2.49
???
SCscore3.653
???
Fsp30.188
???
NPscore-0.106
???
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 Permeability1.137
???
MDCK Permeability2.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB84.544%
???
VD1.343
???
BBB Penetration---
???
Fu7.693%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.706
???
T1/20.167
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors0.861
???
IGC501.275
???
LC50FM4.991
???
LC50DM8.811
???
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 Rule5 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???