BackBack |Pangu Molecule Optimizer
NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN)C(=O)O
NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN)C(=O)O
Optimized 10
NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)Cc1ccncc1Cl)C(=O)O
C19H25ClN6O4
MolWeight436.16
TPSA163.09
logP-0.16
QED0.3
SAscore3.39
Similarity0.69
NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C1=CC(Cl)=CC1)C(=O)O
C18H24ClN5O4
MolWeight409.15
TPSA150.2
logP0.22
QED0.34
SAscore3.78
Similarity0.67
C=CC[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O
C15H24N4O3
MolWeight308.18
TPSA121.1
logP0.36
QED0.36
SAscore3.53
Similarity0.65
NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN)C1=CC=CC1
C18H28N6O2
MolWeight360.23
TPSA138.92
logP-0.4
QED0.35
SAscore3.88
Similarity0.65
NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(=O)O
C20H27N5O5
MolWeight417.2
TPSA159.43
logP0.71
QED0.32
SAscore3.14
Similarity0.64
CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C1CC1
C17H29N5O2
MolWeight335.23
TPSA112.9
logP0.4
QED0.45
SAscore3.5
Similarity0.6
CCCC[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cc(C(=O)O)cs1
C21H31N5O4S
MolWeight449.21
TPSA150.2
logP2.36
QED0.28
SAscore3.58
Similarity0.53
CC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)c1ccccc1
C22H33N5O2
MolWeight399.26
TPSA112.9
logP2.07
QED0.41
SAscore3.24
Similarity0.51
CC(C)=CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)c1cccs1
C20H29N5O2S
MolWeight403.2
TPSA112.9
logP1.74
QED0.34
SAscore3.61
Similarity0.49
CCc1c[nH]cc1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[CH]CCCCN
C18H27N6O2
MolWeight359.22
TPSA128.69
logP0.83
QED0.38
SAscore3.86
Similarity0.44
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)340.38
???
Molecular Refractivity (MR)85.749
???
Volume314
???
Density1.084
???
pKa6.71
???
Check Acidacid
???
nHA6
???
nHD6
???
nRot11
???
nRing1
???
MaxRing5
???
nHet10
???
fChar0
???
nRig8
???
Flexibility1.375
???
Stereo Centers2
???
TPSA176.22
???
logS-1.719
???
logP-1.906
???
Medicinal Chemistry
QED0.255
???
SAscore3.302
???
SCscore4.151
???
Fsp30.571
???
NPscore0.244
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.591
???
MDCK Permeability-3.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA--
???
F20%---
???
F30%---
???
Distribution
PPB47.385%
???
VD0.507
???
BBB Penetration---
???
Fu85.104%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.229
???
T1/20.874
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI-
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.121
???
IGC501.437
???
LC50FM3.615
???
LC50DM6.496
???
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 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???