BackBack |Pangu Molecule Optimizer
C1=C2C(C(C3CCCCCC3)C3=C1CCCCC3)C13CCC1C1CCC213
C1=C2C(C(C3CCCCCC3)C3=C1CCCCC3)C13CCC1C1CCC213
Optimized 10
C=C1C(C2CCCCCC2)C1C1(C2CCCC3=C2CCC3)CCCCC1
C26H40
MolWeight352.61
TPSA0.0
logP7.99
QED0.36
SAscore4.06
Similarity0.48
C1=C2C3C4=C(CCCCCC4)C3(C3CCCCCC3)CC1[C@@H]1CCCN21
C25H37N
MolWeight351.58
TPSA3.24
logP6.61
QED0.38
SAscore5.1
Similarity0.41
C1=C(NC2CCC(C3CCCC3)C23CCCCCC3)[C@@H]2CCC[C@@]23CC13
C25H39N
MolWeight353.59
TPSA12.03
logP6.59
QED0.6
SAscore5.29
Similarity0.41
C1=CC2C(=C1)C1C3=C(C2C2CCCCCC2)N(CCC3)CCCC2CCC21
C26H37N
MolWeight363.59
TPSA3.24
logP6.49
QED0.48
SAscore5.9
Similarity0.39
CCC1=CC(C2C3CCC32C)=C(C2CCCCCC2)C2(CCC1)CCC2
C26H40
MolWeight352.61
TPSA0.0
logP7.99
QED0.45
SAscore4.46
Similarity0.39
C[C@]12C(C3CCCCCC3)CCC1C(c1cccc3c1CCC3)C1CCC12
C27H38
MolWeight362.6
TPSA0.0
logP7.3
QED0.48
SAscore4.04
Similarity0.39
O=C1[C@@H]2CCCCCCC2CC[C@@H]2CCCC(O)([C@@H]3CCCC(F)(F)C3)[C@H]12
C23H36F2O2
MolWeight382.54
TPSA37.3
logP5.91
QED0.61
SAscore4.37
Similarity0.38
CC12CCCC1C13CCCCC1C2CCC3Cn1ncc2c1CCCCC2
C25H38N2
MolWeight366.59
TPSA17.82
logP6.17
QED0.57
SAscore5.16
Similarity0.37
CC12CCCCCC1C=C1CCC(C3=NC(C4(C5CC5)CCCCC4)C3)C12
C26H39N
MolWeight365.61
TPSA12.36
logP7.11
QED0.47
SAscore4.72
Similarity0.37
C=C1C(CCC2CCCCC2)[C@@H]2CCC[C@@]3(CCC(=O)N3C3CCCCC3)[C@@H]12
C26H41NO
MolWeight383.62
TPSA20.31
logP6.64
QED0.5
SAscore4.64
Similarity0.36
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)348.57
???
Molecular Refractivity (MR)106.68
???
VolumeNone
???
DensityNone
???
pKa5.359
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot1
???
nRing7
???
MaxRing19
???
nHet0
???
fChar0
???
nRig31
???
Flexibility0.032
???
Stereo Centers6
???
TPSA0.0
???
logS-6.379
???
logP7.21
???
Medicinal Chemistry
QED0.439
???
SAscore5.366
???
SCscore3.16
???
Fsp30.846
???
NPscore1.384
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.494
???
MDCK Permeability-2.3e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD1.991
???
BBB Penetration++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate---
???
CYP3A4 inhibitor--
???
CYP3A4 substrate-
???
Excretion
CL1.42
???
T1/20.86
???
Toxicity
hERG Blockers-
???
H-HT++
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors3.418
???
IGC501.537
???
LC50FM7.52
???
LC50DM8.776
???
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 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???