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CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C1CCCC1
CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C1CCCC1
Optimized 10
CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C=CC(C1CCCC1)C(F)(F)F
C19H28F3N3O
MolWeight371.22
TPSA72.35
logP2.7
QED0.58
SAscore4.79
Similarity0.65
CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C(=O)N(C)C1CCCCC1
C18H30N4O2
MolWeight334.24
TPSA92.66
logP0.64
QED0.58
SAscore4.19
Similarity0.63
CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C(c1ccccc1)C1CCCC1
C22H31N3O
MolWeight353.25
TPSA72.35
logP2.59
QED0.8
SAscore4.21
Similarity0.63
CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)c1ccc(C2CCCC2)cc1C
C22H31N3O
MolWeight353.25
TPSA72.35
logP3.1
QED0.82
SAscore4.05
Similarity0.57
CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C1CCC(c2ccc(Cl)cc2)CC1
C22H30ClN3O
MolWeight387.21
TPSA72.35
logP3.47
QED0.78
SAscore3.87
Similarity0.57
CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C1=CC=C2CCCCC1C2
C20H29N3O
MolWeight327.23
TPSA72.35
logP2.0
QED0.78
SAscore5.58
Similarity0.57
CC#C[C@H]1CC[C@@H](CN)N1C(=O)CC1CC1
C13H20N2O
MolWeight220.16
TPSA46.33
logP1.21
QED0.72
SAscore3.96
Similarity0.56
CC#CC1CC[C@@H](CN)N1C(=O)[C@@H](N)C1CCCC1CCN=C(O)C1CCC1
C22H36N4O2
MolWeight388.28
TPSA104.94
logP1.79
QED0.35
SAscore4.9
Similarity0.54
CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@H](NC(=O)[C@@H](N)c1ccc(CN)cc1)C1CCCC1
C24H35N5O2
MolWeight425.28
TPSA127.47
logP1.12
QED0.49
SAscore4.12
Similarity0.54
CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C1CCCC1NCC(=O)N1CCCC1
C21H35N5O2
MolWeight389.28
TPSA104.69
logP0.11
QED0.56
SAscore4.47
Similarity0.53
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)263.38
???
Molecular Refractivity (MR)76.094
???
Volume267
???
Density0.986
???
pKa8.822
???
Check Acidbase
???
nHA3
???
nHD2
???
nRot3
???
nRing2
???
MaxRing5
???
nHet4
???
fChar0
???
nRig12
???
Flexibility0.25
???
Stereo Centers3
???
TPSA72.35
???
logS-1.741
???
logP0.846
???
Medicinal Chemistry
QED0.741
???
SAscore4.106
???
SCscore3.456
???
Fsp30.8
???
NPscore0.491
???
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 Permeability0.713
???
MDCK Permeability-2.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB37.869%
???
VD1.49
???
BBB Penetration--
???
Fu99.574%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor--
???
CYP3A4 substrate---
???
Excretion
CL1.481
???
T1/20.96
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI++
???
AMES Toxicity+++
???
FDAMDD++
???
Skin Sensitization++
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.247
???
IGC500.031
???
LC50FM4.072
???
LC50DM10.17
???
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 Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule4 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???