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CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1
CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1
Optimized 10
CCO[C@H]1CCN(Cc2c(C)cc(OC)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1
C25H30N2O4
MolWeight422.22
TPSA74.79
logP5.07
QED0.56
SAscore3.37
Similarity0.91
CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)CN1C
C26H33N3O4
MolWeight451.25
TPSA78.03
logP4.35
QED0.55
SAscore3.63
Similarity0.81
CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)C(=O)O)cc2)C(O)C1
C27H32N2O6
MolWeight480.23
TPSA112.09
logP3.7
QED0.33
SAscore3.86
Similarity0.75
COc1cc(C)c2[nH]ccc2c1CN1CC[CH]OCCC1c1ccc(C(=O)O)cc1
C24H27N2O4
MolWeight407.2
TPSA74.79
logP4.14
QED0.64
SAscore3.46
Similarity0.71
CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](C(=O)C(=O)O)C1
C20H26N2O5
MolWeight374.18
TPSA91.86
logP2.32
QED0.72
SAscore3.59
Similarity0.65
CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](C(=O)N2CC2)C1
C21H29N3O3
MolWeight371.22
TPSA57.57
logP2.73
QED0.79
SAscore3.41
Similarity0.61
CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](N2CCN(C(=O)O)CC2)C1
C23H34N4O4
MolWeight430.26
TPSA81.27
logP2.83
QED0.73
SAscore3.69
Similarity0.57
CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](C(=O)N2CCCC2)C1
C23H33N3O3
MolWeight399.25
TPSA57.8
logP3.47
QED0.81
SAscore3.42
Similarity0.57
CCO[C@H]1CCN(CC2C(=O)C(C)=CNC=C(C)C=C2OC)[C@H](c2ccc(C(=O)O)cc2)C1
C26H34N2O5
MolWeight454.25
TPSA88.1
logP3.93
QED0.64
SAscore4.68
Similarity0.57
CCO[C@H]1CCN(Cc2c(O)cc(N)cc2OC)[C@H](c2ccc(O)cc2)C1
C21H28N2O4
MolWeight372.2
TPSA88.18
logP3.55
QED0.67
SAscore3.32
Similarity0.56
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)422.53
???
Molecular Refractivity (MR)120.788
???
Volume395
???
Density1.07
???
pKa5.784
???
Check Acidacid
???
nHA4
???
nHD2
???
nRot7
???
nRing4
???
MaxRing9
???
nHet6
???
fChar0
???
nRig23
???
Flexibility0.304
???
Stereo Centers2
???
TPSA74.79
???
logS-3.629
???
logP4.925
???
Medicinal Chemistry
QED0.565
???
SAscore3.358
???
SCscore4.228
???
Fsp30.4
???
NPscore-0.197
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.872
???
MDCK Permeability2.2e-05
???
Pgp-inhibitor-
???
Pgp-substrate+++
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB63.800%
???
VD0.722
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor-
???
CYP2C9 substrate++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL1.209
???
T1/20.983
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI+
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.59
???
IGC501.804
???
LC50FM6.985
???
LC50DM8.369
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???