Pangu Molecule Optimizer: C6H15O15P3

仅限演示使用：下面结果随机从前50个优化分子中选取。

For DEMO Purpose: The following results are randomly selected from the Top 50 optimization results.

O=P(O)(O)O[C@H]1[C@@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]1OP(=O)(O)O

Optimized 10

CC[Si](C)(C)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1O

C11H27O16P3Si

MolWeight

536.03

TPSA

270.2

logP

-0.77

QED

0.09

SAscore

4.94

Similarity

0.75

O=P(O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H]1OP(=O)(O)O

C4H10O10P2

MolWeight

279.97

TPSA

173.98

logP

-1.86

QED

0.31

SAscore

4.1

Similarity

0.67

O=P(O)(O)O[C@@H]1[C@@H](O)[C@H](OP(=O)(O)O)[C@H](c2ccc(Cl)cc2)[C@H](O)[C@H]1OP(=O)(O)O

C12H18ClO14P3

MolWeight

513.96

TPSA

240.74

logP

0.16

QED

0.22

SAscore

4.47

Similarity

0.64

O=P(O)(O)O[C@@H]1[C@@H](O[Si](O)(O)c2ccccc2)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H]1O

C12H20O14P2Si

MolWeight

478.01

TPSA

243.9

logP

-2.34

QED

0.14

SAscore

4.59

Similarity

0.58

O=P(O)(O)O[C@@H]1c2ccccc2[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O

C11H17O14P3

MolWeight

465.98

TPSA

240.74

logP

-1.14

QED

0.19

SAscore

4.56

Similarity

0.56

O=P(O)(O)O[C@@H]1[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](C2=CC=CC2)[C@H]1O

C10H16O10P2

MolWeight

358.02

TPSA

173.98

logP

-0.67

QED

0.34

SAscore

4.77

Similarity

0.49

O=P(O)(O)O[C@@H]1[C@@H](O)[C@H](OP(=O)(O)O)[C@@H]1c1ccccc1

C10H14O9P2

MolWeight

340.01

TPSA

153.75

logP

-0.59

QED

0.47

SAscore

3.9

Similarity

0.41

O=P(O)(O)O[C@@H]1C(C2CC2)=C[C@@H](OP(=O)(O)O)[C@H](O)[C@@H]1O

C9H16O10P2

MolWeight

346.02

TPSA

173.98

logP

-1.42

QED

0.27

SAscore

4.68

Similarity

0.41

O=P(O)(O)O[C@H]1[CH]C[C@@H](OP(=O)(O)O)[C@@H]1O

C5H11O9P2

MolWeight

276.99

TPSA

153.75

logP

-1.24

QED

0.4

SAscore

4.74

Similarity

0.38

O=P(O)(O)O[C@H]1C=CC=C[C@@H](OP(=O)(O)O)[C@@H]1O

C7H12O9P2

MolWeight

302.0

TPSA

153.75

logP

-1.88

QED

0.43

SAscore

4.52

Similarity

0.35

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	420.09	???
Molecular Refractivity (MR)	68.772	???
Volume	297	???
Density	1.414	???
pKa	5.826	???
Check Acid	acid	???
nHA	9	???
nHD	9	???
nRot	6	???
nRing	1	???
MaxRing	6	???
nHet	18	???
fChar	0	???
nRig	9	???
Flexibility	0.667	???
Stereo Centers	6	???
TPSA	260.97	???
logS	-0.887	???
logP	-3.484	???
Medicinal Chemistry
QED	0.189	???
SAscore	4.328	???
SCscore	3.643	???
Fsp³	1.0	???
NPscore	0.911	???
Lipinski Rule	Rejected	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	-0.296	???
MDCK Permeability	-5.4e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	++	???
HIA	---	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	55.380%	???
VD	0.228	???
BBB Penetration	---	???
Fu	33.826%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.26	???
T_1/2	0.497	???
Toxicity
hERG Blockers	---	???
H-HT	--	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	-	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	++	???
Environmental Toxicity
Bioconcentration Factors	-0.279	???
IGC₅₀	1.571	???
LC₅₀FM	4.035	???
LC₅₀DM	5.776	???
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 Rule	0 alert(s)	???
Genotoxic Carcinogenicity Rule	0 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	0 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	1 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???