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CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
Optimized 10
CC(C)(C)c1cc(C(C)(C)C)c(B(O)O)cc1NC(=O)c1c[nH]c2ccccc2c1=O
C24H29BN2O4
MolWeight420.22
TPSA102.42
logP3.05
QED0.49
SAscore2.83
Similarity0.83
CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c(=O)cc2-c2ccccc2)cc1O
C26H30N2O3
MolWeight418.23
TPSA82.19
logP5.66
QED0.52
SAscore2.59
Similarity0.72
CC(C)(C)c1cc(C(C)(C)C)c2c(c1NC(=O)c1c[nH]c3ccccc3c1=O)CCO2
C26H30N2O3
MolWeight418.23
TPSA71.19
logP4.71
QED0.59
SAscore2.78
Similarity0.68
CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c(=O)cc3[nH]c2c(=O)c2ccccc32)cc1O
C27H28N2O4
MolWeight444.2
TPSA99.26
logP4.52
QED0.4
SAscore3.55
Similarity0.67
CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]cc(O)c2=O)cc1O
C20H26N2O4
MolWeight358.19
TPSA102.42
logP3.2
QED0.66
SAscore2.9
Similarity0.66
CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)n2[nH]c3ccccc32)cc1O
C21H27N3O2
MolWeight353.21
TPSA70.05
logP4.73
QED0.55
SAscore2.89
Similarity0.64
CC(C)(C)c1cc(C(C)(C)C)nc(NC(=O)c2c[nH]c3ccccc3c2=O)n1
C22H26N4O2
MolWeight378.21
TPSA87.74
logP4.31
QED0.7
SAscore2.47
Similarity0.64
CC(C)(C)C1=CC(C(C)(C)C)=C(NC(=O)c2c[nH]c3ccccc3c2=O)C1N
C23H29N3O2
MolWeight379.23
TPSA87.98
logP3.83
QED0.74
SAscore3.46
Similarity0.63
CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)C2=CNc3ccccc3C2C(=O)O)cc1O
C25H30N2O4
MolWeight422.22
TPSA98.66
logP4.87
QED0.55
SAscore3.44
Similarity0.61
CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3c(C(=O)N4CCOCC4)cccc23)cc1O
C28H35N3O4
MolWeight477.26
TPSA94.66
logP4.97
QED0.48
SAscore2.74
Similarity0.6
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)392.5
???
Molecular Refractivity (MR)118.029
???
Volume369
???
Density1.064
???
pKa5.136
???
Check Acidbase
???
nHA3
???
nHD3
???
nRot2
???
nRing3
???
MaxRing10
???
nHet5
???
fChar0
???
nRig19
???
Flexibility0.105
???
Stereo Centers0
???
TPSA82.19
???
logS-5.116
???
logP5.081
???
Medicinal Chemistry
QED0.569
???
SAscore2.474
???
SCscore3.639
???
Fsp30.333
???
NPscore-0.223
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.014
???
MDCK Permeability1.7e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB93.718%
???
VD4.285
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor-
???
CYP3A4 substrate+++
???
Excretion
CL0.969
???
T1/20.83
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors1.507
???
IGC502.329
???
LC50FM6.991
???
LC50DM7.93
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule5 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???