BackBack |Pangu Molecule Optimizer
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C
Optimized 10
CC[C@@H]1/C=C/C(=O)[C@H](C)C[C@H](C)[C@H](O)[C@@H](C)C(=O)O[C@@H]1CC
C18H30O4
MolWeight310.21
TPSA63.6
logP2.51
QED0.8
SAscore4.7
Similarity0.79
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@@H](C)C[C@H]1O
C19H32O5
MolWeight340.22
TPSA83.83
logP2.1
QED0.72
SAscore4.86
Similarity0.76
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@@H](C)[C@@H](O)C[C@H]1C
C21H36O5
MolWeight368.26
TPSA83.83
logP2.19
QED0.69
SAscore4.98
Similarity0.76
CC[C@H]1OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@@H](C)C(=O)O[C@@H]1C
C20H32O6
MolWeight368.22
TPSA89.9
logP2.28
QED0.72
SAscore4.98
Similarity0.71
CC[C@H]1OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H](C)C=C1Cl
C19H29ClO4
MolWeight356.18
TPSA63.6
logP3.09
QED0.72
SAscore5.04
Similarity0.69
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@@H](C)OC1=O
C18H28O6
MolWeight340.19
TPSA89.9
logP1.79
QED0.73
SAscore4.93
Similarity0.69
CC[C@H]1OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H](C)[C@@H](C)C(=O)O1
C20H32O6
MolWeight368.22
TPSA89.9
logP2.16
QED0.72
SAscore5.07
Similarity0.68
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@@H](C)[C@@H]1c1ccccc1
C24H34O4
MolWeight386.25
TPSA63.6
logP4.1
QED0.76
SAscore4.62
Similarity0.68
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@@H](C)[C@@H](CC)OC(=O)/C=C/1C
C24H38O6
MolWeight422.27
TPSA89.9
logP3.54
QED0.68
SAscore5.11
Similarity0.68
CC[C@H]1C[C@H](C)/C=C/C(=O)[C@H](C)C[C@H](O)[C@H](C)C(=O)O[C@@H]1CC
C19H32O4
MolWeight324.23
TPSA63.6
logP2.67
QED0.79
SAscore4.85
Similarity0.61
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)296.41
???
Molecular Refractivity (MR)81.598
???
Volume300
???
Density0.988
???
pKa7.029
???
Check Acidbase
???
nHA4
???
nHD1
???
nRot1
???
nRing1
???
MaxRing12
???
nHet4
???
fChar0
???
nRig14
???
Flexibility0.071
???
Stereo Centers6
???
TPSA63.6
???
logS-3.134
???
logP2.743
???
Medicinal Chemistry
QED0.756
???
SAscore4.656
???
SCscore3.593
???
Fsp30.765
???
NPscore2.684
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.421
???
MDCK Permeability-9.2e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB78.038%
???
VD2.526
???
BBB Penetration---
???
Fu45.005%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.214
???
T1/20.979
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI-
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization+
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors0.907
???
IGC501.158
???
LC50FM5.41
???
LC50DM9.629
???
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 Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???