BackBack |Pangu Molecule Optimizer
[2H]C([2H])([2H])N(C(=O)[C@@H]1[C@H](O)[C@H](O)C(=O)N1c1cc(C(F)(F)F)cc(C)n1)c1cc(Cl)c(F)cc1F
[2H]C([2H])([2H])N(C(=O)[C@@H]1[C@H](O)[C@H](O)C(=O)N1c1cc(C(F)(F)F)cc(C)n1)c1cc(Cl)c(F)cc1F
Optimized 10
O=C([C@@H]1[C@H](O)[C@H](O)C(=O)N1c1cc(C(F)(F)F)ccn1)N1CCc2ccc(Cl)cc21
C19H15ClF3N3O4
MolWeight441.79
TPSA93.97
logP1.78
QED0.74
SAscore3.81
Similarity0.4
N#CCCN(C(=O)[C@H]1[C@H](O)[C@H](O)C(=O)N1c1cc(C(F)(F)F)cs1)c1cc(Cl)ccn1
C18H14ClF3N4O4S
MolWeight474.85
TPSA117.76
logP2.2
QED0.69
SAscore4.41
Similarity0.38
CCN(C(=O)[C@@H]1[C@H](C)C(=O)N1c1cc(C(F)(F)F)cc2c1C2)c1ccc(Cl)cc1F
C21H17ClF4N2O2
MolWeight440.82
TPSA40.62
logP4.81
QED0.43
SAscore3.83
Similarity0.38
CCCCN(C(=O)[C@@H]1[C@H](O)C(=O)N1c1cc(C(F)(F)F)ccc1C)c1ncc(F)c(Cl)n1
C20H19ClF4N4O3
MolWeight474.84
TPSA86.63
logP3.51
QED0.39
SAscore3.83
Similarity0.37
CCCC(c1ccccc1)N(C)C(=O)C1[C@H](O)[C@H](O)C(=O)N1c1cc(C(F)(F)F)c[nH]1
C21H24F3N3O4
MolWeight439.43
TPSA96.87
logP2.47
QED0.64
SAscore4.23
Similarity0.34
O=C1[C@H](CCc2ccc(C(F)(F)F)c(F)c2)[C@H](O)[C@H](O)N1c1cc(O)cc(C(F)(F)F)c1
C20H16F7NO4
MolWeight467.34
TPSA81.0
logP3.84
QED0.6
SAscore3.89
Similarity0.33
CCN1C=C(NC(=O)[C@@H]2[C@H](O)C(=O)N2c2cc(C(F)(F)F)cc(C)c2C=N)C(F)=NC1
C19H19F4N5O3
MolWeight441.39
TPSA109.09
logP1.71
QED0.37
SAscore4.67
Similarity0.33
CNC1=C(O)C(N(C(=O)[C@H]2[C@H](O)[C@H](O)CN2c2cc(F)cc(F)c2)C(C)C)=C(C(F)(F)F)C1=O
C21H22F5N3O5
MolWeight491.41
TPSA113.34
logP1.5
QED0.46
SAscore4.52
Similarity0.32
Cc1sc(N2C(=O)[C@@H](O)[C@@H](O)[C@H]2C(C(=O)O)c2ccc(F)cc2Cl)cc1Cl
C17H14Cl2FNO5S
MolWeight434.27
TPSA98.07
logP2.81
QED0.69
SAscore4.35
Similarity0.31
CCN(C(=O)[C@@H]1[C@H](O)[C@H](O)CN1c1cc(C(F)(F)F)ccn1)C(F)(F)C(F)F
C15H16F7N3O3
MolWeight419.3
TPSA76.9
logP1.72
QED0.56
SAscore4.31
Similarity0.3
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)482.81
???
Molecular Refractivity (MR)102.042
???
Volume362
???
Density1.334
???
pKa6.338
???
Check Acidbase
???
nHA5
???
nHD2
???
nRot4
???
nRing3
???
MaxRing6
???
nHet13
???
fChar0
???
nRig19
???
Flexibility0.211
???
Stereo Centers3
???
TPSA93.97
???
logS-4.886
???
logP2.44
???
Medicinal Chemistry
QED0.516
???
SAscore4.931
???
SCscore4.263
???
Fsp30.316
???
NPscore-0.884
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.805
???
MDCK Permeability-3.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD2.37
???
BBB Penetration---
???
Fu40.585%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL1.236
???
T1/20.76
???
Toxicity
hERG Blockers-
???
H-HT+
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD+
???
Skin Sensitization---
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.073
???
IGC501.618
???
LC50FM6.75
???
LC50DM7.057
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule3 alert(s)
???
NonBiodegradable Rule4 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???