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O=C1C=CC(=O)N1CCC12C3C4C5C1[Fe]45321678C2C1C6C7C28
O=C1C=CC(=O)N1CCC12C3C4C5C1[Fe]45321678C2C1C6C7C28
Optimized 10
O=C1C=CC(=O)N1CCC12C3C4C5C(C43)C3C5C1C32
C16H15NO2
MolWeight253.11
TPSA37.38
logP2.26
QED0.7
SAscore5.32
Similarity0.43
O=C1C=CC(=O)N1CCC12C3C4CC5C6C4C1C6C2C53
C17H17NO2
MolWeight267.13
TPSA37.38
logP2.05
QED0.72
SAscore5.99
Similarity0.41
O=C1C=CC(=O)N1CCC12C3CC4C5C3C1C5C42
C15H15NO2
MolWeight241.11
TPSA37.38
logP2.06
QED0.69
SAscore5.88
Similarity0.41
O=C1C=CC(=O)N1CCC12C3C4C5C6C4C1C63C52
C15H13NO2
MolWeight239.09
TPSA37.38
logP1.55
QED0.68
SAscore7.18
Similarity0.41
O=C1C=CC(=O)N1CCC12C3C4C5C=CC16C5C1C4C3C1C62
C19H17NO2
MolWeight291.13
TPSA37.38
logP2.07
QED0.58
SAscore6.32
Similarity0.39
O=C1C=CC(=O)N1CCC12CC3C4CC56C4C5C4C3C1C4C26
C19H19NO2
MolWeight293.14
TPSA37.38
logP2.33
QED0.74
SAscore6.21
Similarity0.39
O=C1C=CC(=O)N1CCC12C3C4C5C6C7C18C2C1C3C46C17C58
C19H15NO2
MolWeight289.11
TPSA37.38
logP1.7
QED0.72
SAscore6.76
Similarity0.39
O=C1C=CC(=O)N1CCC12CC34C5CC5C5C1C2C3C54
C17H17NO2
MolWeight267.13
TPSA37.38
logP1.72
QED0.73
SAscore5.94
Similarity0.38
O=C1C=CC(=O)N1CCC12C3C4CC5C3C3CC51C3C42
C17H17NO2
MolWeight267.13
TPSA37.38
logP1.7
QED0.73
SAscore6.97
Similarity0.38
O=C1C=CC(=O)N1CCC12CC3C4CC4C4CC3C1C42
C17H19NO2
MolWeight269.14
TPSA37.38
logP1.88
QED0.73
SAscore6.03
Similarity0.38
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)309.15
???
Molecular Refractivity (MR)66.92
???
Volume236
???
Density1.31
???
pKa7.692
???
Check Acidbase
???
nHA2
???
nHD0
???
nRot3
???
nRing11
???
MaxRing???
???
nHet4
???
fChar0
???
nRig27
???
Flexibility0.111
???
Stereo Centers4
???
TPSA37.38
???
logS-3.819
???
logP3.061
???
Medicinal Chemistry
QED0.593
???
SAscore6.967
???
SCscore2.928
???
Fsp30.75
???
NPscore0.217
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.356
???
MDCK Permeability-5.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%-
???
F30%-
???
Distribution
PPB67.553%
???
VD2.05
???
BBB Penetration+
???
Fu38.755%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.094
???
T1/20.669
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors2.804
???
IGC501.406
???
LC50FM6.058
???
LC50DM7.212
???
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 Rule1 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???