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CN(CCCC1CCCCC1)C(=O)[C@H](CCC(=O)O)NC(=O)N(CC(=O)O)Cc1ccc(OP(=O)(O)O)cc1
CN(CCCC1CCCCC1)C(=O)[C@H](CCC(=O)O)NC(=O)N(CC(=O)O)Cc1ccc(OP(=O)(O)O)cc1
Optimized 10
CN(CCCC1CCCCC1)C(=O)[C@H](CC(=O)O)NC(=O)N(CC(=O)O)Cc1ccccc1
C24H35N3O6
MolWeight461.25
TPSA127.25
logP2.34
QED0.44
SAscore2.91
Similarity0.66
CN(CCCC1CCCCC1)C(=O)N(CC(=O)O)Cc1ccc(C(=O)O)cc1
C21H30N2O5
MolWeight390.22
TPSA98.15
logP3.15
QED0.67
SAscore2.34
Similarity0.58
CN(CCCC1CCCCC1)C(=O)N[C@H](CCC(=O)O)C(=O)c1ccc(C(=O)O)o1
C21H30N2O7
MolWeight422.21
TPSA137.15
logP2.75
QED0.46
SAscore3.09
Similarity0.54
CN(CCCC1CCCCC1)C(=O)N[C@H](CC(=O)O)C(=O)NCc1ccc(O)cc1
C22H33N3O5
MolWeight419.24
TPSA118.97
logP2.51
QED0.46
SAscore2.76
Similarity0.52
CN(CCCC1CCCCC1)C(=O)N[C@H](CC(=O)O)C(=O)OP(=O)(O)O
C15H27N2O8P
MolWeight394.15
TPSA153.47
logP1.07
QED0.43
SAscore3.16
Similarity0.5
CN(CCCC1CCCCC1)C(=O)N[C@H](CC(=O)O)C(=O)N(C)Cc1ccc(B(O)O)o1
C21H34BN3O7
MolWeight451.25
TPSA143.55
logP0.83
QED0.36
SAscore3.51
Similarity0.48
CN(CCCC1CCCCC1)C(=O)[C@H](CC(=O)O)NC(=O)N(CC(=O)O)C1CCOCC1
C22H37N3O7
MolWeight455.26
TPSA136.48
logP1.74
QED0.43
SAscore3.16
Similarity0.47
CN(CCCC1CCCCC1)C(=O)[C@H](CC(=O)O)NC(=O)c1ccc(C2CC2)cc1
C24H34N2O4
MolWeight414.25
TPSA86.71
logP3.48
QED0.61
SAscore2.73
Similarity0.47
CN(CCCC1CCCCC1)C(=O)N[C@H](CC(=O)O)C(=O)N(Cc1cccs1)CC1(O)CC1
C24H37N3O5S
MolWeight479.25
TPSA110.18
logP3.05
QED0.43
SAscore3.32
Similarity0.45
CN(CCCCCCO)C(=O)[C@H](CC(=O)O)NC(=O)c1ccc(C2CCCCC2)cc1
C24H36N2O5
MolWeight432.26
TPSA106.94
logP2.83
QED0.44
SAscore2.74
Similarity0.43
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)571.56
???
Molecular Refractivity (MR)139.795
???
Volume513
???
Density1.114
???
pKa4.96
???
Check Acidacid
???
nHA6
???
nHD5
???
nRot15
???
nRing2
???
MaxRing6
???
nHet14
???
fChar0
???
nRig17
???
Flexibility0.882
???
Stereo Centers1
???
TPSA194.01
???
logS-3.55
???
logP2.807
???
Medicinal Chemistry
QED0.195
???
SAscore3.279
???
SCscore4.995
???
Fsp30.6
???
NPscore-0.269
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.127
???
MDCK Permeability-3.4e-05
???
Pgp-inhibitor+
???
Pgp-substrate--
???
HIA-
???
F20%+++
???
F30%+++
???
Distribution
PPB80.365%
???
VD0.197
???
BBB Penetration---
???
Fu16.917%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.126
???
T1/20.951
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.314
???
IGC502.02
???
LC50FM5.118
???
LC50DM5.645
???
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---
???