BackBack |Pangu Molecule Optimizer
Oc1ccccc1
Oc1ccccc1
Optimized 10
C(=C1CCC1)c1ccccc1
C11H12
MolWeight144.22
TPSA0.0
logP3.25
QED0.57
SAscore1.82
Similarity0.37
COc1ncc(O)cc1Oc1ccccc1
C12H11NO3
MolWeight217.22
TPSA51.58
logP2.59
QED0.86
SAscore2.02
Similarity0.35
O=C(CO)N=c1nc1-c1ccccc1
C10H8N2O2
MolWeight188.19
TPSA62.55
logP0.04
QED0.72
SAscore2.76
Similarity0.33
Oc1ccccccccc1OC1=CC=C1
C14H12O2
MolWeight212.25
TPSA29.46
logP3.35
QED0.81
SAscore2.49
Similarity0.32
O=C(Cc1ccccc1)N1C=CC(O)=C(O)C1
C13H13NO3
MolWeight231.25
TPSA60.77
logP1.91
QED0.82
SAscore2.76
Similarity0.31
OCc1ccccc1Oc1ccccc1
C13H12O2
MolWeight200.24
TPSA29.46
logP2.97
QED0.82
SAscore1.48
Similarity0.31
O=C(c1ccccc1)c1sccc1F
C11H7FOS
MolWeight206.24
TPSA17.07
logP3.12
QED0.69
SAscore2.01
Similarity0.3
Oc1ccc(CCCc2ccccc2O)cc1
C15H16O2
MolWeight228.29
TPSA40.46
logP3.27
QED0.84
SAscore1.71
Similarity0.3
CNCc1ccccc1-c1ccccc1O
C14H15NO
MolWeight213.28
TPSA32.26
logP2.78
QED0.82
SAscore1.76
Similarity0.29
O[C@H](CNc1ncccn1)c1ccccc1
C12H13N3O
MolWeight215.26
TPSA58.04
logP1.62
QED0.81
SAscore2.34
Similarity0.29
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)94.11
???
Molecular Refractivity (MR)28.107
???
Volume92
???
Density1.023
???
pKa8.202
???
Check Acidbase
???
nHA1
???
nHD1
???
nRot0
???
nRing1
???
MaxRing6
???
nHet1
???
fChar0
???
nRig6
???
Flexibility0.0
???
Stereo Centers0
???
TPSA20.23
???
logS-0.084
???
logP1.392
???
Medicinal Chemistry
QED0.515
???
SAscore1.177
???
SCscore1.251
???
Fsp30.0
???
NPscore0.417
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.606
???
MDCK Permeability-3.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB56.608%
???
VD1.644
???
BBB Penetration+
???
Fu33.806%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate--
???
CYP2C9 inhibitor--
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL2.302
???
T1/20.008
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI-
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.79
???
IGC50-0.253
???
LC50FM3.316
???
LC50DM8.479
???
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 Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???