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C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC
Optimized 10
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21C(=O)OCC
C23H28O4
MolWeight368.2
TPSA63.6
logP2.93
QED0.46
SAscore4.85
Similarity0.73
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@H]4[C@H]3C(=C)C[C@@]21CC
C22H26O2
MolWeight322.19
TPSA37.3
logP2.8
QED0.59
SAscore5.03
Similarity0.68
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CCC=C1C(=O)N(CC)C1=O
C28H33NO4
MolWeight447.24
TPSA74.68
logP3.55
QED0.23
SAscore5.05
Similarity0.67
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CCOC1C=CC(=O)C=C1
C28H32O4
MolWeight432.23
TPSA63.6
logP3.53
QED0.54
SAscore5.31
Similarity0.65
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21C(=O)N(C)C1CCOC1
C26H33NO4
MolWeight423.24
TPSA66.84
logP2.65
QED0.55
SAscore5.13
Similarity0.6
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21C(=O)c1ccccc1
C27H28O3
MolWeight400.2
TPSA54.37
logP3.7
QED0.45
SAscore4.67
Similarity0.6
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=O)C[C@@]21N1C(=C)[C@@H](CC)OC1=O
C25H29NO5
MolWeight423.2
TPSA83.91
logP3.13
QED0.69
SAscore5.33
Similarity0.59
C#C[C@]1(O)CC[C@@H]2[C]1CC(=C)[C@H]1[C@H]2CCC2=CC(=O)CC[C@@H]21
C20H23O2
MolWeight295.17
TPSA37.3
logP1.65
QED0.55
SAscore5.08
Similarity0.59
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@]21CCC=C(C(=O)O)c1ccc(Br)cc1
C31H33BrO4
MolWeight548.16
TPSA74.6
logP5.86
QED0.26
SAscore4.86
Similarity0.58
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CCCCn1ncc2ccccc21
C31H36N2O2
MolWeight468.28
TPSA55.12
logP5.46
QED0.34
SAscore4.74
Similarity0.58
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)324.46
???
Molecular Refractivity (MR)95.016
???
Volume318
???
Density1.02
???
pKa6.816
???
Check Acidbase
???
nHA2
???
nHD1
???
nRot1
???
nRing4
???
MaxRing17
???
nHet2
???
fChar0
???
nRig23
???
Flexibility0.043
???
Stereo Centers6
???
TPSA37.3
???
logS-4.406
???
logP4.049
???
Medicinal Chemistry
QED0.583
???
SAscore4.809
???
SCscore3.377
???
Fsp30.682
???
NPscore1.927
???
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 Permeability1.223
???
MDCK Permeability-1.9e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB85.267%
???
VD2.066
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor++
???
CYP3A4 substrate+++
???
Excretion
CL1.123
???
T1/20.417
???
Toxicity
hERG Blockers--
???
H-HT++
???
DILI+
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.638
???
IGC501.527
???
LC50FM6.161
???
LC50DM8.976
???
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 Rule3 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???