BackBack |Pangu Molecule Optimizer
O=P(O)(O)OC[C@@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
O=P(O)(O)OC[C@@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
Optimized 10
O=P(O)(O)OC[C@@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1C1CC1
C10H19O9P
MolWeight314.08
TPSA156.91
logP-1.68
QED0.31
SAscore4.58
Similarity0.69
O=P(O)(O)OC[C@@H](O)[C@H]1O[C@H](O)[C@H](F)[C@H]1O
C6H12FO8P
MolWeight262.03
TPSA136.68
logP-1.64
QED0.36
SAscore4.57
Similarity0.67
O=P(O)(O)OC[C@@H](O)[C@@H]1[CH][C@H](O)[C@H](O)[C@@H](O)O1
C7H14O9P
MolWeight273.04
TPSA156.91
logP-3.03
QED0.3
SAscore4.99
Similarity0.61
O=P(O)(O)OC[C@@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](c2ccc(Cl)cc2)[C@@H]1O
C13H18ClO9P
MolWeight384.04
TPSA156.91
logP-0.53
QED0.36
SAscore4.23
Similarity0.57
O=P(O)(O)OC[C@@H](O)[C@H]1O[C@H](O)[C@H](O)[C@H](O)C1C=Cc1ccccc1Cl
C15H20ClO9P
MolWeight410.05
TPSA156.91
logP-0.15
QED0.35
SAscore4.43
Similarity0.53
O=P(O)(O)OC[C@@H](O)[C@H]1O[C@H](O)[C@H](O)[C@H](O)C[C@H]1c1ccccc1
C14H21O9P
MolWeight364.09
TPSA156.91
logP-1.33
QED0.36
SAscore4.25
Similarity0.52
O=P(O)(O)OC[C@@H](O)[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1OO[PH](O)(O)c1ccccc1
C13H22O13P2
MolWeight448.05
TPSA215.83
logP-1.7
QED0.11
SAscore5.32
Similarity0.51
Cc1cc(O[C@H]2[C@H](O)[C@@H](O)O[C@@H]2[C@H](O)COP(=O)(O)O)ccc1F
C13H18FO9P
MolWeight368.07
TPSA145.91
logP-0.5
QED0.42
SAscore4.17
Similarity0.47
O=P(O)(O)OC[C@@H](O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)c2ccc(Cl)cc21
C12H16ClO9P
MolWeight370.02
TPSA156.91
logP-0.51
QED0.39
SAscore4.39
Similarity0.47
O=P(O)(O)OC[C@@H](O)[C@H]1O[C@H](O)[C@@H](O)C2=CC(Cl)=C(C(F)(F)F)C21
C11H13ClF3O8P
MolWeight396.0
TPSA136.68
logP0.04
QED0.42
SAscore5.07
Similarity0.44
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)290.16
???
Molecular Refractivity (MR)52.903
???
Volume225
???
Density1.29
???
pKa7.349
???
Check Acidacid
???
nHA8
???
nHD7
???
nRot4
???
nRing1
???
MaxRing6
???
nHet11
???
fChar0
???
nRig7
???
Flexibility0.571
???
Stereo Centers6
???
TPSA177.14
???
logS0.448
???
logP-3.744
???
Medicinal Chemistry
QED0.254
???
SAscore4.365
???
SCscore2.772
???
Fsp31.0
???
NPscore2.0
???
Lipinski RuleRejected
???
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 Permeability-0.526
???
MDCK Permeability-4.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB27.293%
???
VD0.436
???
BBB Penetration--
???
Fu78.288%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.334
???
T1/20.678
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.275
???
IGC500.388
???
LC50FM3.537
???
LC50DM7.507
???
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---
???