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O=C(O)CCCNC(=O)c1ccc([C@H]2CC[C@H](c3ccccc3)C[C@@H]2O)cc1
O=C(O)CCCNC(=O)c1ccc([C@H]2CC[C@H](c3ccccc3)C[C@@H]2O)cc1
Optimized 10
O=C(O)CCCNC(=O)c1ccc([C@H]2CC[C@H](c3ccccc3)[CH]C[C@H]2O)cc1
C24H28NO4
MolWeight394.2
TPSA86.63
logP2.88
QED0.49
SAscore3.38
Similarity0.81
O=C(O)CCCNC(=O)c1ccc([C@H]2CC[C@H](c3ccccc3)C2O)cc1
C22H25NO4
MolWeight367.18
TPSA86.63
logP2.95
QED0.66
SAscore3.03
Similarity0.8
O=C(O)CCCNC(=O)c1ccc([C@@H]2CC[C@@H](c3ccccc3)[C@H]2O)cc1
C22H25NO4
MolWeight367.18
TPSA86.63
logP2.72
QED0.66
SAscore3.03
Similarity0.8
O=C(O)CCCNC(=O)c1ccc([C@H]2CC[C@H](c3ccccn3)C[C@@H]2O)cc1
C22H26N2O4
MolWeight382.19
TPSA99.52
logP2.15
QED0.64
SAscore3.22
Similarity0.78
O=C(O)CCCNC(=O)c1ccc([C@@H]2CC[C@@H](C(=O)c3ccccc3)C[C@@H]2O)cc1
C24H27NO5
MolWeight409.19
TPSA103.7
logP2.92
QED0.46
SAscore3.08
Similarity0.77
O=C(O)CCCNC(=O)c1ccc([C@@H]2CC[C@@H](c3ccccc3)CN2O)cc1
C22H26N2O4
MolWeight382.19
TPSA89.87
logP2.59
QED0.64
SAscore2.98
Similarity0.76
O=C(O)CCCNC(=O)c1ccc([C@@H]2CC[C@@H](c3ccccc3)CC2=O)cc1
C23H25NO4
MolWeight379.18
TPSA83.47
logP3.03
QED0.71
SAscore2.82
Similarity0.74
O=C(O)CCCNC(=O)c1ccc([C@@H]2CC[C@@H](c3ccccc3)C[C@@H]2c2ccccc2O)cc1
C29H31NO4
MolWeight457.23
TPSA86.63
logP6.04
QED0.37
SAscore3.17
Similarity0.73
O=C(O)CCCNC(=O)c1ccc([C@@H]2CC[C@@H](c3ccccc3)C3[C@@H](O)CC(=O)[C@@H]32)cc1
C26H29NO5
MolWeight435.2
TPSA103.7
logP2.92
QED0.58
SAscore3.69
Similarity0.73
O=C(O)CCCNC(=O)c1ccc([C@H]2CC[C@H](c3ccccc3)C[C@@H]2O)o1
C21H25NO5
MolWeight371.17
TPSA99.77
logP1.93
QED0.65
SAscore3.31
Similarity0.73
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)381.47
???
Molecular Refractivity (MR)107.427
???
Volume361
???
Density1.057
???
pKa6.414
???
Check Acidacid
???
nHA3
???
nHD3
???
nRot7
???
nRing3
???
MaxRing6
???
nHet5
???
fChar0
???
nRig20
???
Flexibility0.35
???
Stereo Centers3
???
TPSA86.63
???
logS-3.585
???
logP3.693
???
Medicinal Chemistry
QED0.639
???
SAscore3.006
???
SCscore3.922
???
Fsp30.391
???
NPscore0.22
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.955
???
MDCK Permeability8.7e-06
???
Pgp-inhibitor-
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB77.622%
???
VD1.617
???
BBB Penetration---
???
Fu31.058%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL0.657
???
T1/20.986
???
Toxicity
hERG Blockers--
???
H-HT-
???
DILI+
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.324
???
IGC501.608
???
LC50FM5.945
???
LC50DM8.018
???
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 Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???