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NCCCCNCCCNC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)NCCCNCCCCN)NC(=O)CC[C@@H](N)C(=O)O
NCCCCNCCCNC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)NCCCNCCCCN)NC(=O)CC[C@@H](N)C(=O)O
Optimized 10
NCCCCNC(=O)CC[C@H](NCC(=O)NCCCCN)C(=O)O
C15H31N5O4
MolWeight345.24
TPSA159.57
logP-1.8
QED0.2
SAscore2.72
Similarity0.35
NCCCCNCCCNC(=O)CNC(=O)CC[C@H](NC(=O)CCC1CC1)c1cccs1
C23H39N5O3S
MolWeight465.28
TPSA125.35
logP0.91
QED0.21
SAscore3.02
Similarity0.31
NCCCCNC(=O)CC[C@H](NCC(=O)NCCC[C@@H](N)CN)C(=O)Cc1cccs1
C21H38N6O3S
MolWeight454.27
TPSA165.36
logP-1.09
QED0.16
SAscore3.49
Similarity0.29
NCCCCNC(=O)CCC(=O)NCC(=O)NC[C@H](NCCCC1CCCCC1)C(=O)O
C22H41N5O5
MolWeight455.31
TPSA162.65
logP-0.34
QED0.17
SAscore2.93
Similarity0.29
NCCCCNCCCNC(=O)CNC(=O)CC[C@@H](N)C[C@H]1CCCO1
C18H37N5O3
MolWeight371.29
TPSA131.5
logP-0.79
QED0.25
SAscore3.26
Similarity0.29
C[C@H](C#C[C@H](CC(=O)NCC(=O)NCCCNCCCCN)NC(=O)CCC1CC1)C1CC1
C25H43N5O3
MolWeight461.34
TPSA125.35
logP0.68
QED0.16
SAscore3.77
Similarity0.29
C[C@@H](CCC(=O)NCC(=O)NCCCNCCCCN)C1C=C(F)CC1
C19H35FN4O2
MolWeight370.27
TPSA96.25
logP1.38
QED0.35
SAscore3.59
Similarity0.27
NCCCCNCCCNC(=O)CNC(=O)CC[C@H](N)C1SSc2ccccc21
C20H33N5O2S2
MolWeight439.21
TPSA122.27
logP1.45
QED0.22
SAscore3.72
Similarity0.27
NCCCCNCCCNC(=O)CNC(=O)CC[C@H](NCc1ccc(F)s1)C1CCC1
C22H38FN5O2S
MolWeight455.27
TPSA108.28
logP0.84
QED0.23
SAscore3.29
Similarity0.26
NCCCCNC(=O)CC[C@H](NCC(=O)NCCCCF)C1=CC=CC1
C19H33FN4O2
MolWeight368.26
TPSA96.25
logP1.25
QED0.33
SAscore3.37
Similarity0.25
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)866.45
???
Molecular Refractivity (MR)222.06
???
Volume832.41
???
Density1.04
???
Check Acidacid
???
nHA16
???
nHD14
???
nRot43
???
nRing0
???
MaxRing0
???
nHet24
???
fChar0
???
nRig8
???
Flexibility5.38
???
Stereo Centers4
???
TPSA377.34
???
logS-1.616
???
logP-3.783
???
Medicinal Chemistry
QED0.02
???
SAscore4.44
???
SCscore4.384
???
Fsp30.76
???
NPscore0.1
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.624
???
MDCK Permeability-0.0
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB31.374%
???
VD0.289
???
BBB Penetration---
???
Fu51.618%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL2.08
???
T1/20.003
???
Toxicity
hERG Blockers+++
???
H-HT---
???
DILI---
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.768
???
IGC502.624
???
LC50FM4.065
???
LC50DM5.417
???
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 Rule4 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor---
???