Pangu Molecule Optimizer: C15H21NO6

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.

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)O[C@H](CO)[C@@H](O)[C@@H]3O)cc1

C14H19NO5

MolWeight

281.13

TPSA

91.18

logP

0.22

QED

0.6

SAscore

4.67

Similarity

0.89

Cc1ccc([C@@H]2C[C@]3(ON2)ON[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1

C15H22N2O6

MolWeight

326.15

TPSA

123.44

logP

-0.69

QED

0.39

SAscore

5.2

Similarity

0.76

Cc1ccc([C@@H]2C[C@@]3(ON2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1Cl

C15H20ClNO6

MolWeight

345.1

TPSA

111.41

logP

-0.08

QED

0.5

SAscore

4.88

Similarity

0.72

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

MolWeight

401.18

TPSA

111.41

logP

1.87

QED

0.38

SAscore

5.43

Similarity

0.65

C=C1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]12C[C@@H](c1ccc(C)cc1)NO2

C16H21NO5

MolWeight

307.14

TPSA

91.18

logP

0.27

QED

0.59

SAscore

5.0

Similarity

0.65

Cc1ccc([C@@H]2C[C@]3(ON2)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3c2ccccc2C)cc1

C23H29NO6

MolWeight

415.2

TPSA

111.41

logP

1.72

QED

0.51

SAscore

4.83

Similarity

0.65

Cc1ccc([C@@H]2C[C@]3(ON2)O[C@H](CO)[C@@H](O)[C@@H]2OCCO[C@H]23)cc1

C17H23NO6

MolWeight

337.15

TPSA

89.41

logP

0.01

QED

0.71

SAscore

4.99

Similarity

0.65

Cc1ccc([C@@H]2C[C@]3(CC[C@@H](O)[C@H](O)[C@@H](CO)O3)ON2)cc1

C16H23NO5

MolWeight

309.16

TPSA

91.18

logP

0.49

QED

0.64

SAscore

4.64

Similarity

0.64

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

MolWeight

361.19

TPSA

91.18

logP

1.48

QED

0.6

SAscore

5.21

Similarity

0.6

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

MolWeight

401.22

TPSA

91.18

logP

2.46

QED

0.62

SAscore

5.26

Similarity

0.59

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	311.33	???
Molecular Refractivity (MR)	75.468	???
Volume	272	???
Density	1.145	???
pKa	7.452	???
Check Acid	base	???
nHA	7	???
nHD	5	???
nRot	2	???
nRing	3	???
MaxRing	6	???
nHet	7	???
fChar	0	???
nRig	17	???
Flexibility	0.118	???
Stereo Centers	6	???
TPSA	111.41	???
logS	-0.897	???
logP	-0.869	???
Medicinal Chemistry
QED	0.483	???
SAscore	4.766	???
SCscore	3.289	???
Fsp³	0.6	???
NPscore	1.574	???
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	0.116	???
MDCK Permeability	-1.8e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	++	???
F_20%	+	???
F_30%	+	???
Distribution
PPB	62.989%	???
VD	2.122	???
BBB Penetration	---	???
Fu	63.405%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	--	???
Excretion
CL	0.613	???
T_1/2	0.888	???
Toxicity
hERG Blockers	---	???
H-HT	-	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	--	???
Skin Sensitization	++	???
Carcinogencity	++	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.008	???
IGC₅₀	1.144	???
LC₅₀FM	4.201	???
LC₅₀DM	8.209	???
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 Rule	0 alert(s)	???
Genotoxic Carcinogenicity Rule	0 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	1 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???