Pangu Molecule Optimizer: C11H18N2O7

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.

CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CN

Optimized 10

CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)C1C=CC(CN)=CN1

C16H23N3O7

MolWeight

369.15

TPSA

174.37

logP

-2.19

QED

0.26

SAscore

5.04

Similarity

0.63

CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)C1=C(C(F)F)C=C[C@H]1[C@H](C)CN

C18H24F2N2O6

MolWeight

402.16

TPSA

142.11

logP

-0.6

QED

0.4

SAscore

5.14

Similarity

0.54

CCc1nccc([C@@H](C)O)c1[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(C)=O

C19H26N2O8

MolWeight

410.17

TPSA

169.44

logP

-0.58

QED

0.34

SAscore

4.56

Similarity

0.54

CC(=O)N[C@@H]1[C@@H]([C@H](O)[C@H](O)CN)OC(C(=O)O)=C[C@H]1Oc1ccc(C(C)C)cc1Cl

C20H27ClN2O7

MolWeight

442.15

TPSA

151.34

logP

0.8

QED

0.4

SAscore

4.2

Similarity

0.53

CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CNCC(=O)c1ccc(Cl)cc1C

C20H25ClN2O8

MolWeight

456.13

TPSA

165.42

logP

-0.76

QED

0.27

SAscore

4.14

Similarity

0.53

CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)c1sccc1C(C)C

C16H21NO6S

MolWeight

355.11

TPSA

116.09

logP

0.48

QED

0.63

SAscore

4.25

Similarity

0.53

CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)C(C)CNC[C@H](O)c1ccc(O)cc1

C20H28N2O8

MolWeight

424.18

TPSA

168.58

logP

-0.85

QED

0.27

SAscore

4.28

Similarity

0.51

CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)C=C(CN)c1ccc(F)cc1

C18H21FN2O6

MolWeight

380.14

TPSA

142.11

logP

-0.44

QED

0.46

SAscore

4.15

Similarity

0.51

CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)C(C)CCCN=C1C=CSCO1

C18H26N2O7S

MolWeight

414.15

TPSA

137.68

logP

0.25

QED

0.42

SAscore

5.05

Similarity

0.5

$C/C=C(\C)[C@H](c1ccc(C(C)C)cc1C)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(C)=O$

C24H33NO6

MolWeight

431.23

TPSA

116.09

logP

1.78

QED

0.49

SAscore

4.38

Similarity

0.46

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	290.11	???
Molecular Refractivity (MR)	65.27	???
Volume	265.87	???
Density	1.09	???
Check Acid	acid	???
nHA	7	???
nHD	6	???
nRot	6	???
nRing	1	???
MaxRing	6	???
nHet	9	???
fChar	0	???
nRig	8	???
Flexibility	0.75	???
Stereo Centers	5	???
TPSA	162.34	???
logS	-1.181	???
logP	-2.468	???
Medicinal Chemistry
QED	0.31	???
SAscore	4.23	???
SCscore	3.877	???
Fsp³	0.64	???
NPscore	1.33	???
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	-0.223	???
MDCK Permeability	-0.0	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	--	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	25.896%	???
VD	0.335	???
BBB Penetration	---	???
Fu	100.000%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	3.646	???
T_1/2	0.989	???
Toxicity
hERG Blockers	---	???
H-HT	-	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	++	???
Carcinogencity	+++	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	-0.289	???
IGC₅₀	-0.044	???
LC₅₀FM	3.792	???
LC₅₀DM	4.88	???
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	2 alert(s)	???
Aquatic Toxicity Rule	2 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???