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O=C(O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1
O=C(O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1
Optimized 10
O=C(O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)C1
C22H24ClNO5
MolWeight417.13
TPSA76.07
logP4.21
QED0.64
SAscore3.14
Similarity0.88
O=C(O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)C(O)c2ccc(Cl)cc2)CC1
C24H28ClNO6
MolWeight461.16
TPSA96.3
logP3.79
QED0.52
SAscore3.09
Similarity0.79
O=C(O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2ccco2)CC1
C21H25NO6
MolWeight387.17
TPSA89.21
logP3.63
QED0.72
SAscore2.68
Similarity0.72
O=C(O)COC[C@H]1CC[C@H](COC(=O)N(C2=CC=CC2)c2ccccc2)CC1
C22H27NO5
MolWeight385.19
TPSA76.07
logP3.59
QED0.72
SAscore2.9
Similarity0.7
CN(C(=O)OC[C@H]1CC[C@H](COCC(=O)O)CC1)c1ccccc1
C18H25NO5
MolWeight335.17
TPSA76.07
logP2.72
QED0.83
SAscore2.32
Similarity0.67
O=C(O)COC[C@H]1CC[C@H](COC(=O)c2ccc(Cl)cc2)CC1
C17H21ClO5
MolWeight340.11
TPSA72.83
logP3.63
QED0.77
SAscore2.1
Similarity0.62
O=C(O)COC[C@H]1CC[C@H](C(=O)N(c2ccccc2)c2ccccc2Cl)CC1
C22H24ClNO4
MolWeight401.14
TPSA66.84
logP3.96
QED0.72
SAscore2.35
Similarity0.61
O=C(O)COC[C@H]1CC[C@H](COc2ccc(-c3ccccc3)cc2)CC1
C22H26O4
MolWeight354.18
TPSA55.76
logP4.65
QED0.75
SAscore2.0
Similarity0.6
O=C(O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)[C@@H]2COC(=O)C2=O)CC1
C21H25NO8
MolWeight419.16
TPSA119.44
logP1.65
QED0.5
SAscore3.35
Similarity0.6
O=C(O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)C2CCNC2)CC1
C21H30N2O5
MolWeight390.22
TPSA88.1
logP1.93
QED0.71
SAscore3.07
Similarity0.59
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)431.92
???
Molecular Refractivity (MR)115.284
???
Volume386
???
Density1.119
???
pKa5.615
???
Check Acidacid
???
nHA4
???
nHD1
???
nRot8
???
nRing3
???
MaxRing6
???
nHet7
???
fChar0
???
nRig20
???
Flexibility0.4
???
Stereo Centers0
???
TPSA76.07
???
logS-3.875
???
logP5.522
???
Medicinal Chemistry
QED0.595
???
SAscore2.404
???
SCscore3.076
???
Fsp30.391
???
NPscore-0.832
???
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 Permeability1.011
???
MDCK Permeability1.4e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB92.183%
???
VD0.621
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor++
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL0.919
???
T1/20.948
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization---
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.901
???
IGC502.092
???
LC50FM6.361
???
LC50DM6.948
???
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 Rule1 alert(s)
???
Genotoxic Carcinogenicity Rule2 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule3 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???