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N#C[C@@H](O)c1ccc(O)cc1
N#C[C@@H](O)c1ccc(O)cc1
Optimized 10
N#C[C@@H](O)c1ccc(O)cc1SC[C@@H](O)c1ccc(O)cc1
C16H15NO4S
MolWeight317.07
TPSA104.71
logP2.34
QED0.5
SAscore3.45
Similarity0.44
N#C[C@@H](O)c1ccc(O)cc1-c1cccs1
C12H9NO2S
MolWeight231.04
TPSA64.25
logP2.28
QED0.78
SAscore3.0
Similarity0.42
N#C[C@@H](O)c1ccc(O)cc1C(F)(F)F
C9H6F3NO2
MolWeight217.04
TPSA64.25
logP1.92
QED0.71
SAscore3.12
Similarity0.41
N#C[C@@H](O)c1ccc(O)cc1Oc1ccccc1
C14H11NO3
MolWeight241.07
TPSA73.48
logP2.26
QED0.81
SAscore2.67
Similarity0.4
N#C[C@@H](O)c1ccc(O)cc1OC(O)Oc1ccc(O)cc1
C15H13NO6
MolWeight303.07
TPSA123.17
logP1.05
QED0.49
SAscore3.54
Similarity0.38
N#C[C@@H](O)c1ccc(O)cc1N=[N+]C[C@@H](O)c1ccc([SH](=O)=O)cc1
C16H15N3O5S+
MolWeight361.07
TPSA145.08
logP0.77
QED0.34
SAscore4.62
Similarity0.36
N#C[C@@H](O)c1ccc(O)cc1N=C[C@@H](O)S(=O)(=O)c1ccc(O)cc1
C16H14N2O6S
MolWeight362.06
TPSA151.21
logP0.58
QED0.46
SAscore3.87
Similarity0.34
N#C[C@@H](O)c1ccc(O)cc1N=C[C@@H](O)C1CC1
C13H14N2O3
MolWeight246.1
TPSA96.84
logP1.28
QED0.55
SAscore4.06
Similarity0.34
N#C[C@@H](O)c1ccc(O)cc1N=Cc1ccccc1C(=O)O
C16H12N2O4
MolWeight296.08
TPSA113.91
logP1.93
QED0.59
SAscore3.14
Similarity0.34
CCCc1cc([C@@H](O)c2ccccc2O)ccc1C#N
C17H17NO2
MolWeight267.13
TPSA64.25
logP3.16
QED0.89
SAscore2.69
Similarity0.3
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)149.15
???
Molecular Refractivity (MR)38.68
???
Volume135
???
Density1.105
???
pKa7.472
???
Check Acidbase
???
nHA3
???
nHD2
???
nRot1
???
nRing1
???
MaxRing6
???
nHet3
???
fChar0
???
nRig7
???
Flexibility0.143
???
Stereo Centers1
???
TPSA64.25
???
logS-0.789
???
logP0.949
???
Medicinal Chemistry
QED0.584
???
SAscore2.693
???
SCscore1.742
???
Fsp30.125
???
NPscore0.742
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.006
???
MDCK Permeability-2.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB31.564%
???
VD0.68
???
BBB Penetration--
???
Fu80.880%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.578
???
T1/20.083
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.277
???
IGC50-0.028
???
LC50FM3.137
???
LC50DM9.803
???
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 Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???