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Cc1cc(/N=N/c2ccccc2C(=O)O)ccc1O
Cc1cc(/N=N/c2ccccc2C(=O)O)ccc1O
Optimized 10
Cc1cc(/N=N/c2ccccc2C(=O)O)ccc1OCC1(O)C=C1O
C18H16N2O5
MolWeight340.11
TPSA111.71
logP4.33
QED0.69
SAscore3.27
Similarity0.67
Cc1cc(/N=N/c2ccccc2C(=O)c2ccccc2O)ccc1O
C20H16N2O3
MolWeight332.12
TPSA82.25
logP5.67
QED0.52
SAscore2.37
Similarity0.65
Cc1cc(/N=N/c2ccccc2C(=O)N2CCOCC2)ccc1O
C18H19N3O3
MolWeight325.14
TPSA74.49
logP3.61
QED0.88
SAscore2.38
Similarity0.65
Cc1cc(/N=N/c2ccccc2C(=O)O)c[nH]1
C12H11N3O2
MolWeight229.09
TPSA77.81
logP3.38
QED0.79
SAscore2.8
Similarity0.63
Cc1cc(/N=N/c2ccccc2C(=O)O)cc2c1CCO2
C16H14N2O3
MolWeight282.1
TPSA71.25
logP4.37
QED0.86
SAscore2.64
Similarity0.59
Cc1cc(/N=N/NC(=O)c2ccccc2/N=C(/O)CN(C)C)ccc1O
C18H21N5O3
MolWeight355.16
TPSA109.88
logP3.74
QED0.32
SAscore2.99
Similarity0.58
Cc1cc(/N=N/c2ccccc2S(=O)(=O)NC2CC2)ccc1O
C16H17N3O3S
MolWeight331.1
TPSA91.12
logP3.68
QED0.82
SAscore2.51
Similarity0.58
Cc1cc(/N=N/N(C)c2ccccc2C(=O)O)ccc1C(O)O
C16H17N3O4
MolWeight315.12
TPSA105.72
logP2.82
QED0.45
SAscore2.83
Similarity0.55
Cc1cc(/N=N/c2ccccc2C(=O)O)ccc1OCc1ccccc1/N=N/C(=O)O
C22H18N4O5
MolWeight418.13
TPSA133.27
logP6.18
QED0.43
SAscore2.78
Similarity0.52
Cc1cc(/N=N/c2ccccc2-c2ccc(NC(=O)CO)cc2)ccc1C(=O)O
C22H19N3O4
MolWeight389.14
TPSA111.35
logP4.78
QED0.53
SAscore2.37
Similarity0.5
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)256.08
???
Molecular Refractivity (MR)70.42
???
Volume260.86
???
Density0.98
???
Check Acidacid
???
nHA4
???
nHD2
???
nRot3
???
nRing2
???
MaxRing6
???
nHet5
???
fChar0
???
nRig14
???
Flexibility0.21
???
Stereo Centers0
???
TPSA82.25
???
logS-3.855
???
logP4.415
???
Medicinal Chemistry
QED0.82
???
SAscore2.28
???
SCscore2.232
???
Fsp30.07
???
NPscore-0.43
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS1 alert(s)
???
ALARM NMR Rule4 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.593
???
MDCK Permeability0.0
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%++
???
Distribution
PPB96.509%
???
VD0.292
???
BBB Penetration---
???
Fu2.902%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate--
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL3.688
???
T1/20.306
???
Toxicity
hERG Blockers+
???
H-HT+++
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD---
???
Skin Sensitization---
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.066
???
IGC501.53
???
LC50FM5.211
???
LC50DM5.748
???
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 Rule0 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???