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C[C@@H]1CCCCCCCCCCCCC(=O)C1
C[C@@H]1CCCCCCCCCCCCC(=O)C1
Optimized 10
C[C@@H]1CCCCCCCCCCC(=O)CC=C(N)C(=O)C1
C18H31NO2
MolWeight293.45
TPSA60.16
logP4.3
QED0.72
SAscore3.48
Similarity0.64
C[C@@H]1CCCCCCCCCCC(=O)CCCN1C
C17H33NO
MolWeight267.46
TPSA20.31
logP4.57
QED0.64
SAscore3.01
Similarity0.63
CCOC(=O)C1CCCCCCCCCCCC(=O)C1
C17H30O3
MolWeight282.42
TPSA43.37
logP4.43
QED0.7
SAscore2.89
Similarity0.63
COC1CCCCCCCCCCCC(=O)CS1
C15H28O2S
MolWeight272.45
TPSA26.3
logP4.57
QED0.7
SAscore3.55
Similarity0.63
COC1CCCCCCCCCCCC(=O)CCCCC1
C19H36O2
MolWeight296.5
TPSA26.3
logP5.83
QED0.61
SAscore2.9
Similarity0.62
C[C@@H]1CCCCCCCCCCCCC(=O)N1CC1CC1
C19H35NO
MolWeight293.5
TPSA20.31
logP5.31
QED0.68
SAscore2.98
Similarity0.6
CC[C@@H]1CCCCCCCCCCCC(=O)CC(=O)O1
C17H30O3
MolWeight282.42
TPSA43.37
logP4.57
QED0.52
SAscore3.16
Similarity0.58
COCCC1[CH]C(=O)CCCCCCCCCCCC1
C18H33O2
MolWeight281.46
TPSA26.3
logP5.11
QED0.72
SAscore3.44
Similarity0.57
CCCC1CCCCCCCCCCC(=O)CNCC1
C18H35NO
MolWeight281.48
TPSA29.1
logP4.87
QED0.78
SAscore3.11
Similarity0.55
O=C1CCCCCCCCCCCC1N1CCC[C@H]1CO
C18H33NO2
MolWeight295.47
TPSA40.54
logP3.69
QED0.84
SAscore3.41
Similarity0.53
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---
???