Pangu Molecule Optimizer: C8H17NO5

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.

OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO

Optimized 10

OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1C1=C=C1

C10H15NO4

MolWeight

213.1

TPSA

84.16

logP

-1.56

QED

0.4

SAscore

4.73

Similarity

0.57

OCCN1CC(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC1C=C1

C11H19NO6

MolWeight

261.12

TPSA

113.62

logP

-2.18

QED

0.34

SAscore

4.62

Similarity

0.52

OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1COc1ccc(Cl)cc1

C14H20ClNO5

MolWeight

317.1

TPSA

93.39

logP

-0.0

QED

0.58

SAscore

3.49

Similarity

0.51

OCCN1C[C@H](O)[C@@H](O)[C@H](c2ccc(F)cc2F)[C@H]1CO

C14H19F2NO4

MolWeight

303.13

TPSA

84.16

logP

-0.23

QED

0.6

SAscore

3.85

Similarity

0.49

CC1=CC(=C[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)CN2CCO)C1

C13H21NO4

MolWeight

255.15

TPSA

84.16

logP

-0.55

QED

0.52

SAscore

4.6

Similarity

0.49

CC(C)=CC=C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCO

C13H23NO4

MolWeight

257.16

TPSA

84.16

logP

-0.08

QED

0.5

SAscore

4.42

Similarity

0.49

OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CC=C1C=CC=CC=CC1

C17H25NO4

MolWeight

307.18

TPSA

84.16

logP

0.38

QED

0.59

SAscore

4.66

Similarity

0.48

OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1COOCc1ccc(O)cc1Cl

C15H22ClNO7

MolWeight

363.11

TPSA

122.85

logP

-0.21

QED

0.24

SAscore

4.03

Similarity

0.47

OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1COOCCn1ccc(Cl)c1

C14H23ClN2O6

MolWeight

350.12

TPSA

107.55

logP

-0.6

QED

0.27

SAscore

4.36

Similarity

0.46

Cc1cc(F)ccc1[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCO

C14H20FNO4

MolWeight

285.14

TPSA

84.16

logP

-0.03

QED

0.61

SAscore

3.68

Similarity

0.44

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	207.23	???
Molecular Refractivity (MR)	47.553	???
Volume	188	???
Density	1.102	???
pKa	8.203	???
Check Acid	base	???
nHA	6	???
nHD	5	???
nRot	3	???
nRing	1	???
MaxRing	6	???
nHet	6	???
fChar	0	???
nRig	6	???
Flexibility	0.5	???
Stereo Centers	4	???
TPSA	104.39	???
logS	-0.172	???
logP	-3.262	???
Medicinal Chemistry
QED	0.333	???
SAscore	3.831	???
SCscore	3.49	???
Fsp³	1.0	???
NPscore	1.648	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	-0.408	???
MDCK Permeability	-5.1e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	--	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	7.525%	???
VD	1.312	???
BBB Penetration	---	???
Fu	94.569%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.528	???
T_1/2	0.199	???
Toxicity
hERG Blockers	---	???
H-HT	++	???
DILI	--	???
AMES Toxicity	+	???
FDAMDD	---	???
Skin Sensitization	+	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	-0.205	???
IGC₅₀	-1.545	???
LC₅₀FM	2.642	???
LC₅₀DM	8.183	???
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	0 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	--	???
HIV inhibitor	---	???