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C#[C+2]#[C+2]#[C+8](#C)(#[C+2]#C[C@@H](CC[C@H](CCC)COO)C(CC)CC(C)CC(C)C)#[C+2]#[C+2]#C
C#[C+2]#[C+2]#[C+8](#C)(#[C+2]#C[C@@H](CC[C@H](CCC)COO)C(CC)CC(C)CC(C)C)#[C+2]#[C+2]#C
Optimized 10
CCC[C@@H](C(=O)OCC(C)CC)[C@H](CCC(C)COCO)C[C@@H](C)O
C20H40O5
MolWeight360.54
TPSA75.99
logP3.76
QED0.34
SAscore4.32
Similarity0.31
CC[C@@H](CCC(C)CC(C)C)CC[C@H]1[C+]C(C)OCC(CCO)[C@@H]1O
C22H42O3+
MolWeight354.58
TPSA49.69
logP4.73
QED0.53
SAscore5.09
Similarity0.27
C#C[C+]1C(=O)OC1CCC[C@H](CCN=C(O)[C@H](CC)CC(C)C)COCCC
C23H38NO4+
MolWeight392.56
TPSA68.12
logP4.75
QED0.11
SAscore4.95
Similarity0.26
C=C(COO)C1=C[C+](CCC(COC(CC)CCOC(C)C)CC(C)C)OC1=C
C24H41O5+
MolWeight409.59
TPSA57.15
logP6.09
QED0.19
SAscore4.98
Similarity0.26
CCC[C@H](C[C@@H](C)CC)[C@@H](CC(C)C)c1ccccc1-c1ccccc1O
C26H38O
MolWeight366.59
TPSA20.23
logP8.04
QED0.45
SAscore3.45
Similarity0.25
CCC(CC=CC(C)(C)CCC(C)CCC(O)CC(C)C)C(=O)[C+]1CC1C
C25H45O2+
MolWeight377.63
TPSA37.3
logP6.77
QED0.27
SAscore4.85
Similarity0.24
COC(CC(C)C)C[C@H](CCOCCCC1C=CO1)CC(C)[C-]O
C20H36O4-
MolWeight340.5
TPSA47.92
logP4.59
QED0.35
SAscore4.95
Similarity0.23
COCCOC[C@@H](C)CC[C@@H](COCC(C)C)CC1(C)CCCCC1
C22H44O3
MolWeight356.59
TPSA27.69
logP5.71
QED0.37
SAscore3.65
Similarity0.22
CCN1CC(C)C[C@@H]1CCC(C)CC(C)COO
C15H31NO2
MolWeight257.42
TPSA32.7
logP3.65
QED0.53
SAscore4.16
Similarity0.21
CCOC(=O)NC1=C(CC)C(C[C@H](CC[C@@H](C)CC#[N+]O)C(C)C)=CCC1C
C23H39N2O3+
MolWeight391.58
TPSA62.92
logP6.55
QED0.41
SAscore4.85
Similarity0.2
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)408.63
???
Molecular Refractivity (MR)128.126
???
VolumeNone
???
DensityNone
???
pKa7.541
???
Check Acidbase
???
nHA2
???
nHD1
???
nRot13
???
nRing0
???
MaxRing0
???
nHet2
???
fChar18
???
nRig9
???
Flexibility1.444
???
Stereo Centers4
???
TPSA29.46
???
logS-6.787
???
logP6.36
???
Medicinal Chemistry
QED0.218
???
SAscore6.494
???
SCscore3.553
???
Fsp30.679
???
NPscore0.769
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.895
???
MDCK Permeability-5.1e-05
???
Pgp-inhibitor--
???
Pgp-substrate---
???
HIA+
???
F20%---
???
F30%---
???
Distribution
PPB82.604%
???
VD0.651
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate---
???
CYP3A4 inhibitor-
???
CYP3A4 substrate---
???
Excretion
CL1.248
???
T1/21.0
???
Toxicity
hERG Blockers+
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors2.436
???
IGC501.855
???
LC50FM7.216
???
LC50DM7.104
???
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 Rule2 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 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor-
???
HIV inhibitor---
???