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CN(C)C(=O)C(CC[N+]1([O-])CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
CN(C)C(=O)C(CC[N+]1([O-])CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
Optimized 10
CN(C)C(=O)C(CC[N+]1([O-])CCN(c2ccc(Cl)cc2)C1)(c1ccccc1)c1ccccc1
C27H30ClN3O2
MolWeight463.2
TPSA46.61
logP2.79
QED0.37
SAscore3.36
Similarity0.72
CN(C)C(=O)C(CC[N+]1([O-])CCC(C)(O)CC1)(c1ccccc1)c1ccccc1
C24H32N2O3
MolWeight396.24
TPSA63.6
logP1.09
QED0.6
SAscore3.14
Similarity0.71
CN(C)C(=O)C(CC[N+]1([O-])CCC(O)(c2ccc(Cl)cc2)CC1)(C(=O)O)c1ccccc1
C24H29ClN2O5
MolWeight460.18
TPSA100.9
logP1.32
QED0.38
SAscore3.66
Similarity0.68
CN(C)C(=O)C(CC[C@]1(O)CC[C@@](O)(c2ccccc2)C1)(c1ccccc1)c1ccccc1
C29H33NO3
MolWeight443.25
TPSA60.77
logP4.7
QED0.56
SAscore3.47
Similarity0.6
CN(C)C(=O)C(CC[N+]1([O-])CCC(O)(c2ccccc2)C1)(c1ccccc1)C1CC1
C25H32N2O3
MolWeight408.24
TPSA63.6
logP1.76
QED0.56
SAscore4.18
Similarity0.56
CC1CC[N+]1([O-])CCC(C(=O)N(C)C)(c1ccccc1)c1ccccc1
C22H28N2O2
MolWeight352.22
TPSA43.37
logP1.05
QED0.59
SAscore3.68
Similarity0.56
CN(C)C(=O)C(O)(CC[N+]1([O-])CCC(O)(c2cccs2)CC1)c1ccccc1
C21H28N2O4S
MolWeight404.18
TPSA83.83
logP0.5
QED0.57
SAscore3.89
Similarity0.53
CN(C)C(=O)C(CCC([O-])(O)C1=CC=C(C(=O)N2CCOC2)C1)(c1ccccc1)c1ccccc1
C28H31N2O5-
MolWeight475.22
TPSA93.14
logP2.34
QED0.59
SAscore3.88
Similarity0.48
CN(C)C(=O)C(CC[N+]1([O-])CCN(c2ccc(Cl)cc2)C1)(c1ccccc1)C1CC1
C24H30ClN3O2
MolWeight427.2
TPSA46.61
logP2.58
QED0.49
SAscore3.9
Similarity0.48
CCC1(O)CC[N+]([O-])(CCC(C(=O)N(C)C)(C2=CC=CC2)c2ccccc2)C1
C23H32N2O3
MolWeight384.24
TPSA63.6
logP1.16
QED0.58
SAscore4.59
Similarity0.46
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)493.05
???
Molecular Refractivity (MR)139.786
???
Volume449
???
Density1.098
???
pKa4.534
???
Check Acidbase
???
nHA3
???
nHD1
???
nRot7
???
nRing4
???
MaxRing6
???
nHet6
???
fChar0
???
nRig25
???
Flexibility0.28
???
Stereo Centers0
???
TPSA63.6
???
logS-4.412
???
logP5.101
???
Medicinal Chemistry
QED0.368
???
SAscore3.047
???
SCscore3.768
???
Fsp30.345
???
NPscore-0.005
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.588
???
MDCK Permeability7.8e-06
???
Pgp-inhibitor++
???
Pgp-substrate+++
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB87.952%
???
VD2.453
???
BBB Penetration---
???
Fu7.538%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+++
???
Excretion
CL1.448
???
T1/20.939
???
Toxicity
hERG Blockers+
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.99
???
IGC502.472
???
LC50FM6.131
???
LC50DM6.755
???
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 Rule1 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule2 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???