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CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)Nc1ccncc1
CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)Nc1ccncc1
Optimized 10
CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)NC(=O)Nc1ccncc1
C18H26N4O3
MolWeight346.2
TPSA100.19
logP2.6
QED0.76
SAscore2.54
Similarity0.83
CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)NC(=O)c1ccncc1
C18H25N3O3
MolWeight331.19
TPSA88.16
logP2.37
QED0.86
SAscore2.51
Similarity0.74
CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)Nc1ccncn1
C16H24N4O2
MolWeight304.19
TPSA83.98
logP2.44
QED0.87
SAscore2.54
Similarity0.72
CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)Nc1ccnccccc(N(C)C)c1
C23H34N4O2
MolWeight398.27
TPSA74.33
logP3.83
QED0.76
SAscore2.98
Similarity0.7
CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)NC=CC(=O)c1ccncc1
C20H27N3O3
MolWeight357.21
TPSA88.16
logP2.68
QED0.58
SAscore2.89
Similarity0.69
CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)N[C@H](C(=O)Nc1ccncc1)c1ccncc1
C24H31N5O3
MolWeight437.24
TPSA113.08
logP3.07
QED0.59
SAscore3.05
Similarity0.66
CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)NC1(C(=O)Nc2ccncc2)CCS(=O)(=O)C1
C22H32N4O5S
MolWeight464.21
TPSA134.33
logP1.94
QED0.56
SAscore3.44
Similarity0.66
CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)Nc1ccnc(-n2ccnn2)c1
C19H26N6O2
MolWeight370.21
TPSA101.8
logP2.27
QED0.81
SAscore2.9
Similarity0.65
CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)Nc1cc(=O)cccn1
C18H25N3O3
MolWeight331.19
TPSA88.16
logP2.46
QED0.86
SAscore2.68
Similarity0.65
CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)Nc1cc(O)ccc1NC(N)=O
C19H28N4O4
MolWeight376.21
TPSA133.55
logP2.7
QED0.49
SAscore2.64
Similarity0.56
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)303.41
???
Molecular Refractivity (MR)86.21
???
Volume297
???
Density1.022
???
pKa5.462
???
Check Acidbase
???
nHA3
???
nHD2
???
nRot5
???
nRing2
???
MaxRing6
???
nHet5
???
fChar0
???
nRig14
???
Flexibility0.357
???
Stereo Centers1
???
TPSA71.09
???
logS-3.718
???
logP2.741
???
Medicinal Chemistry
QED0.878
???
SAscore2.352
???
SCscore3.13
???
Fsp30.588
???
NPscore-1.329
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.319
???
MDCK Permeability3.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB73.919%
???
VD0.785
???
BBB Penetration-
???
Fu34.286%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate++
???
CYP2C9 inhibitor+
???
CYP2C9 substrate+
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate--
???
Excretion
CL0.958
???
T1/20.137
???
Toxicity
hERG Blockers++
???
H-HT++
???
DILI--
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.466
???
IGC501.142
???
LC50FM4.01
???
LC50DM8.302
???
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 Rule5 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---
???