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CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
Optimized 10
CC1=CC(=O)C2=C(O)[C@]3(O)C(=O)C(C(=O)NCN4CCCC4)=C(O)[C@@H](N(C)C)[C@@H]3CC12
C22H29N3O6
MolWeight431.21
TPSA130.41
logP0.43
QED0.46
SAscore4.46
Similarity0.64
CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=CC(=O)c3c(O)cccc3[C@@H]12
C23H27N3O7
MolWeight457.18
TPSA150.64
logP0.14
QED0.4
SAscore4.31
Similarity0.64
CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)c3c(O)cccc3C(C)(C)C12
C23H31N3O5
MolWeight429.23
TPSA113.34
logP1.24
QED0.53
SAscore4.23
Similarity0.63
CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C](O)C(O)=C2C(=O)c3c(O)cccc3[C@H]21
C23H26N3O7
MolWeight456.18
TPSA150.64
logP0.74
QED0.42
SAscore4.12
Similarity0.61
CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C](O)C(O)=C2C(=O)c3c(O)cccc3[C@@]21C
C24H28N3O7
MolWeight470.19
TPSA150.64
logP1.04
QED0.41
SAscore4.27
Similarity0.6
CN(C)[C@H]1C[C@@]2(C)C(=C(O)[C](O)C(=O)C(C(=O)NCN3CCCC3)=C1O)C(=O)c1c(O)cccc12
C25H30N3O7
MolWeight484.21
TPSA150.64
logP0.92
QED0.4
SAscore4.73
Similarity0.6
CN(C)[C@H]1C[C@](C)(O)c2cccc(O)c2C(=O)C(C(=O)NCN2CCCC2)=C1O
C21H29N3O5
MolWeight403.21
TPSA113.34
logP0.76
QED0.56
SAscore3.93
Similarity0.6
Cc1cccc2c1C=C(O)[C@]1(O)C(=O)C(C(=O)NCN3CCCC3)=C(O)[C@@H](N(C)C)[C@@H]1C2
C24H31N3O5
MolWeight441.23
TPSA113.34
logP1.63
QED0.52
SAscore4.29
Similarity0.58
CC1=CC(=O)C2=C(O)[C@]3(O)C(=O)C(C(=O)NCN4CCCC4)=C(O)[C@@H](N(C)C)[C@@H]3C2=C1
C22H27N3O6
MolWeight429.19
TPSA130.41
logP0.67
QED0.46
SAscore4.44
Similarity0.55
CN(C)c1c(O)c(C(=O)NCN2CCCC2)c(O)c2c1[C@](C)(O)c1cccc(O)c1C2=O
C23H27N3O6
MolWeight441.19
TPSA133.57
logP1.35
QED0.48
SAscore3.69
Similarity0.54
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)527.57
???
Molecular Refractivity (MR)134.163
???
Volume459
???
Density1.149
???
pKa6.664
???
Check Acidbase
???
nHA10
???
nHD6
???
nRot4
???
nRing5
???
MaxRing18
???
nHet11
???
fChar0
???
nRig29
???
Flexibility0.138
???
Stereo Centers5
???
TPSA170.87
???
logS-3.081
???
logP0.47
???
Medicinal Chemistry
QED0.303
???
SAscore4.583
???
SCscore4.685
???
Fsp30.519
???
NPscore1.104
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.038
???
MDCK Permeability-4.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+
???
Distribution
PPB71.968%
???
VD1.159
???
BBB Penetration++
???
Fu20.261%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL1.118
???
T1/20.019
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.566
???
IGC501.314
???
LC50FM5.265
???
LC50DM5.767
???
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 Rule6 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???