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C[C@@H]1CCCCCCCCCCCCC(=O)C1
C[C@@H]1CCCCCCCCCCCCC(=O)C1
Optimized 10
C[C@@H]1CC(=O)CCCCCCCCCCCC2CC(O)C2C1
C20H36O2
MolWeight308.51
TPSA37.3
logP5.27
QED0.66
SAscore3.9
Similarity0.67
COC1CCCCCCCCCCCC(=O)C[C@@H](C)O1
C17H32O3
MolWeight284.44
TPSA35.53
logP4.63
QED0.7
SAscore3.49
Similarity0.66
C[C@@H]1CCCCCCCCCCC(=O)CCCN1C
C17H33NO
MolWeight267.46
TPSA20.31
logP4.57
QED0.64
SAscore3.01
Similarity0.63
C[C@@H]1CCCCCCCCCCCC(=O)CCCCC[C@@H]1O
C20H38O2
MolWeight310.52
TPSA37.3
logP5.81
QED0.61
SAscore3.26
Similarity0.62
C[C@@H]1CCCCCCCCCCCCC(=O)N1CC1CC1
C19H35NO
MolWeight293.5
TPSA20.31
logP5.31
QED0.68
SAscore2.98
Similarity0.6
C[C@@H]1CCCCCCCCCCC[C@H]2CC(=O)N(C)C2C1
C19H35NO
MolWeight293.5
TPSA20.31
logP5.16
QED0.6
SAscore3.64
Similarity0.58
C[C@@H]1CCCCCCCCCCC(=O)N(CCO)CCCC1
C19H37NO2
MolWeight311.51
TPSA40.54
logP4.53
QED0.81
SAscore2.9
Similarity0.58
C[C@@H]1CCCCCCCCCCNC(=O)CCC[C@H](O)C1
C18H35NO2
MolWeight297.48
TPSA49.33
logP4.18
QED0.7
SAscore3.37
Similarity0.56
CCCC1CCCCCCCCCCCC(=O)CN1CC
C19H37NO
MolWeight295.51
TPSA20.31
logP5.35
QED0.7
SAscore3.21
Similarity0.56
CCCC1CCCCCCCCCCC(=O)CNCC1
C18H35NO
MolWeight281.48
TPSA29.1
logP4.87
QED0.78
SAscore3.11
Similarity0.55
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)238.41
???
Molecular Refractivity (MR)74.192
???
Volume268
???
Density0.89
???
pKa7.822
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot0
???
nRing1
???
MaxRing15
???
nHet1
???
fChar0
???
nRig16
???
Flexibility0.0
???
Stereo Centers1
???
TPSA17.07
???
logS-4.179
???
logP5.277
???
Medicinal Chemistry
QED0.561
???
SAscore2.783
???
SCscore3.07
???
Fsp30.938
???
NPscore0.504
???
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 Permeability2.023
???
MDCK Permeability6.4e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB80.549%
???
VD10.405
???
BBB Penetration-
???
Fu16.026%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL2.117
???
T1/20.003
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.69
???
IGC501.635
???
LC50FM5.445
???
LC50DM9.652
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???