BackBack |Pangu Molecule Optimizer
C1CCC(C2CC[F+][F+][F+]2)[F+]C1
C1CCC(C2CC[F+][F+][F+]2)[F+]C1
Optimized 10
CC1C[CH]C2CCCCOC2C1
C11H19O
MolWeight167.27
TPSA9.23
logP2.81
QED0.54
SAscore4.15
Similarity0.2
CC1C(C2CC2)CCCC12CCC2
C13H22
MolWeight178.32
TPSA0.0
logP4.0
QED0.57
SAscore3.94
Similarity0.2
O=S1(=O)CCCCC1C1CC1CC1CC1
C12H20O2S
MolWeight228.36
TPSA34.14
logP2.39
QED0.74
SAscore4.22
Similarity0.2
C1CCCC(C2CCNCC2)SCC1
C12H23NS
MolWeight213.39
TPSA12.03
logP3.05
QED0.72
SAscore3.17
Similarity0.2
CCC1CCC(C2(O)CCCCC2C)CC1
C15H28O
MolWeight224.39
TPSA20.23
logP4.14
QED0.75
SAscore3.23
Similarity0.19
O=C(O)[C@@H]1CCCCC1CC1CCCCC1
C14H24O2
MolWeight224.34
TPSA37.3
logP3.85
QED0.79
SAscore2.93
Similarity0.19
[CH][SH]1CCCCC1CN1CCCC1CCO
C13H25NOS
MolWeight243.42
TPSA23.47
logP2.06
QED0.74
SAscore4.77
Similarity0.19
CC1CCNC1N1CCCC2CCCCC21
C14H26N2
MolWeight222.38
TPSA15.27
logP2.6
QED0.73
SAscore3.84
Similarity0.19
CSC1N=CC=CC1(O)C1CCCCC1
C12H19NOS
MolWeight225.36
TPSA32.59
logP2.63
QED0.78
SAscore4.3
Similarity0.18
O=S1(=O)CCCCC1CC1C=CCNC1
C11H19NO2S
MolWeight229.34
TPSA46.17
logP1.12
QED0.72
SAscore4.5
Similarity0.18
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)186.19
???
Molecular Refractivity (MR)35.778
???
Volume156
???
Density1.194
???
pKa9.522
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot1
???
nRing2
???
MaxRing6
???
nHet4
???
fChar4
???
nRig12
???
Flexibility0.083
???
Stereo Centers2
???
TPSA0.0
???
logS-3.736
???
logP1.481
???
Medicinal Chemistry
QED0.544
???
SAscore7.305
???
SCscore2.884
???
Fsp31.0
???
NPscore0.062
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.644
???
MDCK Permeability-6.0e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB55.967%
???
VD3.286
???
BBB Penetration++
???
Fu81.903%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL2.329
???
T1/20.746
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI--
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion+
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors1.583
???
IGC500.869
???
LC50FM4.614
???
LC50DM7.076
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???