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Cc1ccc([C@@H]2C[C@]3(ON2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1
Cc1ccc([C@@H]2C[C@]3(ON2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1
Optimized 10
Cc1ccc([C@@H]2C[C@]3(ON2)ON[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1
C15H22N2O6
MolWeight326.15
TPSA123.44
logP-0.69
QED0.39
SAscore5.2
Similarity0.76
Cc1ccc([C@@H]2C[C@@]3(ON2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1Cl
C15H20ClNO6
MolWeight345.1
TPSA111.41
logP-0.08
QED0.5
SAscore4.88
Similarity0.72
Cc1ccc([C@@H]2C[C@]3(CC(C)[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)ON2)cc1
C18H27NO6
MolWeight353.18
TPSA111.41
logP0.57
QED0.51
SAscore4.87
Similarity0.69
Cc1ccc([C@@H]2C[C@]3(ON2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3C=CC=C(O)C2=CC2)cc1
C22H27NO6
MolWeight401.18
TPSA111.41
logP1.87
QED0.38
SAscore5.43
Similarity0.65
C=C1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]12C[C@@H](c1ccc(C)cc1)NO2
C16H21NO5
MolWeight307.14
TPSA91.18
logP0.27
QED0.59
SAscore5.0
Similarity0.65
Cc1ccc([C@@H]2C[C@]3(ON2)O[C@H](CO)[C@@H](O)[C@@H]2OCCO[C@H]23)cc1
C17H23NO6
MolWeight337.15
TPSA89.41
logP0.01
QED0.71
SAscore4.99
Similarity0.65
CC1=C[C@]2(C[C@@H](c3ccc(C)cc3)NO2)O[C@H](CO)[C@@H](O)[C@@H]1O
C17H23NO5
MolWeight321.16
TPSA91.18
logP0.95
QED0.6
SAscore4.96
Similarity0.62
Cc1ccc([C@@H]2C[C@]3(ON2)O[C@H](CO)[C@@H](O)[C@H]3c2ccccc2)cc1
C20H23NO4
MolWeight341.16
TPSA70.95
logP2.07
QED0.8
SAscore4.46
Similarity0.6
CC=CC=C[C@@H]1C[C@]2(ON1)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2c1ccc(C)cc1
C20H27NO5
MolWeight361.19
TPSA91.18
logP1.48
QED0.6
SAscore5.21
Similarity0.6
Cc1ccc([C@@H]2C(C)[C@]3(C[C@@H](C4=CC=CCC4)NO3)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1
C23H31NO5
MolWeight401.22
TPSA91.18
logP2.46
QED0.62
SAscore5.26
Similarity0.59
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)311.33
???
Molecular Refractivity (MR)75.468
???
Volume274
???
Density1.136
???
pKa7.452
???
Check Acidbase
???
nHA7
???
nHD5
???
nRot2
???
nRing3
???
MaxRing6
???
nHet7
???
fChar0
???
nRig17
???
Flexibility0.118
???
Stereo Centers6
???
TPSA111.41
???
logS-0.897
???
logP-0.869
???
Medicinal Chemistry
QED0.483
???
SAscore4.766
???
SCscore3.289
???
Fsp30.6
???
NPscore1.574
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.116
???
MDCK Permeability-1.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA++
???
F20%+
???
F30%+
???
Distribution
PPB62.989%
???
VD2.122
???
BBB Penetration---
???
Fu63.405%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL0.613
???
T1/20.888
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization++
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.008
???
IGC501.144
???
LC50FM4.201
???
LC50DM8.209
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???