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CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3
CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3
Optimized 10
CN1CCc2cc3c(cc2[C@H]1C1OC(=O)c2c1ccc1c2OCO1)OCO3
C20H17NO6
MolWeight367.11
TPSA66.46
logP1.98
QED0.72
SAscore3.6
Similarity1.0
CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCOC(=O)O1)OCO3
C21H17NO8
MolWeight411.1
TPSA92.76
logP2.2
QED0.52
SAscore3.91
Similarity0.87
CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCOC1=O)OCO3
C21H17NO7
MolWeight395.1
TPSA83.53
logP2.41
QED0.68
SAscore3.76
Similarity0.83
CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OC(=O)CO1)OCO3
C21H17NO7
MolWeight395.1
TPSA83.53
logP1.81
QED0.54
SAscore3.82
Similarity0.81
CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCOC1)OCO3
C21H19NO6
MolWeight381.12
TPSA66.46
logP2.02
QED0.7
SAscore3.78
Similarity0.81
CN1CCc2cc3c(cc2[C@@H]1[C@H]1OC(=O)c2c1ccc1c2OC(=O)OC1)OCO3
C21H17NO7
MolWeight395.1
TPSA83.53
logP2.59
QED0.54
SAscore3.98
Similarity0.75
CN1CCc2cc3c(cc2[C@@H]1[C@H]1OC(=O)c2c(-c4cccc5c4OCO5)cccc21)OCO3
C26H21NO6
MolWeight443.14
TPSA66.46
logP3.87
QED0.55
SAscore3.63
Similarity0.74
CN1CCc2cc3c(cc2[C@@H]1[C@H]1OC(=O)c2c4cc(cc21)C(=O)OCO4)OCO3
C21H17NO7
MolWeight395.1
TPSA83.53
logP2.47
QED0.68
SAscore4.47
Similarity0.73
CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c4cc(cc21)C(=O)OCO4)OCO3
C21H17NO7
MolWeight395.1
TPSA83.53
logP2.32
QED0.68
SAscore4.47
Similarity0.73
CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1c1ccc2c2c1OCO2)OCO3
C22H17NO6
MolWeight391.11
TPSA66.46
logP2.88
QED0.59
SAscore4.58
Similarity0.73
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)367.36
???
Molecular Refractivity (MR)92.362
???
Volume305
???
Density1.204
???
pKa6.407
???
Check Acidbase
???
nHA7
???
nHD0
???
nRot1
???
nRing6
???
MaxRing13
???
nHet7
???
fChar0
???
nRig30
???
Flexibility0.033
???
Stereo Centers2
???
TPSA66.46
???
logS-3.488
???
logP2.585
???
Medicinal Chemistry
QED0.718
???
SAscore3.599
???
SCscore4.249
???
Fsp30.35
???
NPscore1.415
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.041
???
MDCK Permeability-1.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate--
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB81.254%
???
VD3.577
???
BBB Penetration+
???
Fu3.045%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate--
???
Excretion
CL0.735
???
T1/20.381
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI++
???
AMES Toxicity+
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors0.904
???
IGC501.693
???
LC50FM5.407
???
LC50DM9.154
???
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 Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???