Pangu Molecule Optimizer: C35H57NO10

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.

CCCC(=O)O[C@H]1[C@H](O[C@H]2[C@@H](C)[C@H](O)CC(=O)O[C@H](CC)[C@@H](C)[C@@H]3O[C@@]3(C)/C=C/C(=O)[C@H](C)C[C@@H]2CC=O)O[C@H](C)C[C@@H]1N(C)C

Optimized 10

C[CH]C(=O)C=C[C@H]1[C@H](O[C@H]2[C@H](CC)OC(=O)[C@@H](CC)[C@H](CCCCC)C(=O)O[C@@H]2C)O[C@H](C)C[C@@H]1N(C)C

C30H50NO7

MolWeight

536.73

TPSA

91.37

logP

4.89

QED

0.2

SAscore

5.68

Similarity

0.37

CC/C(C)=C(/C[C@H]1C[C@@](C)(CC)[C@@H](O[C@@H]2O[C@H](C)C[C@H](C)[C@H]2C)[C@H](C)[C@@H](O)CC(=O)[C@@H]1CC)C(=O)O

C30H52O6

MolWeight

508.74

TPSA

93.06

logP

6.4

QED

0.37

SAscore

5.74

Similarity

0.35

CCCCC(=O)O[C@@H]1[C@@H](OCC2=C(C)[C@H](O[C@@H]3O[C@H](C)C[C@H](O)[C@@H](C)[C@@H]3CCOC)[C@H](C)C(=O)O[C@@H]2C)OC1(C)C

C31H52O10

MolWeight

584.75

TPSA

118.98

logP

4.31

QED

0.26

SAscore

5.39

Similarity

0.35

CCC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H]([C@H](C)CC)C[C@H](C(C)C)C(=O)[C@]1(C)O

C31H57NO8

MolWeight

571.8

TPSA

125.76

logP

3.41

QED

0.38

SAscore

5.8

Similarity

0.32

$CCCC(=O)Oc1cc(C)cc(C2[C@H](C)C(/C=C3\O[C@H](N(C)C)[C@H]4C(=CC(=O)O[C@H]4C)[C@H](C)C(=O)[C@@H]3C)O[C@@H]2CCC)c1$

C35H49NO7

MolWeight

595.78

TPSA

91.37

logP

6.12

QED

0.26

SAscore

5.54

Similarity

0.31

CC#CCN(C)[C@H]1OC(=O)C[C@@H](C)[C@@H](CC)OC(=O)[C@H](C)C[C@H](C)[C@H]1C(=O)OCCC(=O)NCCC

C27H44N2O7

MolWeight

508.66

TPSA

111.24

logP

2.91

QED

0.29

SAscore

5.19

Similarity

0.29

CCCCCCOC(=O)O[C@H]1[C@H]2C(=O)NC[C@H](C)c3cccnc3CC[C@@H]2[C@@H](C)[C@H](O)CC(=O)O[C@@H]1CCC

C30H46N2O7

MolWeight

546.71

TPSA

124.05

logP

4.7

QED

0.35

SAscore

5.16

Similarity

0.29

CCC(=O)O[C@H]1[C@@H](CC)Cc2ccccc2C(=O)/C=C/[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1N(C)C=O

C26H35NO8

MolWeight

489.57

TPSA

122.6

logP

1.64

QED

0.44

SAscore

5.26

Similarity

0.28

CC[CH][C@H](C[C@H](O)CC(=O)N1CC[C@H](C(=O)O)[C@@H](O)C1)O[C@@H]1C2[C@H](C)O[C@@](C)(CC)O[C@@H]2C[C@H](N(C)C)[C@H]1C

C29H51N2O8

MolWeight

555.73

TPSA

129.0

logP

2.31

QED

0.35

SAscore

5.66

Similarity

0.27

COC(=O)O[C@H]1C[C@@H](C)O[C@@H](OC(=O)C[C@@H]2OC(=O)[C@H](C)[C@@H](Cc3ccccc3C=COCO)[C@H]2OC)[C@@H]1C

C28H38O11

MolWeight

550.6

TPSA

136.05

logP

3.21

QED

0.2

SAscore

5.09

Similarity

0.26

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	651.84	???
Molecular Refractivity (MR)	170.588	???
Volume	629	???
Density	1.036	???
pKa	6.973	???
Check Acid	base	???
nHA	11	???
nHD	1	???
nRot	9	???
nRing	3	???
MaxRing	17	???
nHet	11	???
fChar	0	???
nRig	28	???
Flexibility	0.321	???
Stereo Centers	13	???
TPSA	141.2	???
logS	-3.783	???
logP	4.021	???
Medicinal Chemistry
QED	0.22	???
SAscore	5.99	???
SCscore	4.003	???
Fsp³	0.829	???
NPscore	1.963	???
Lipinski Rule	Rejected	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	3 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.537	???
MDCK Permeability	-1.1e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	-	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	75.635%	???
VD	1.0	???
BBB Penetration	---	???
Fu	30.802%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	++	???
CYP3A4 substrate	++	???
Excretion
CL	2.749	???
T_1/2	0.135	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	-	???
Skin Sensitization	---	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.511	???
IGC₅₀	1.744	???
LC₅₀FM	5.832	???
LC₅₀DM	4.824	???
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	6 alert(s)	???
NonGenotoxic Carcinogenicity Rule	2 alert(s)	???
Skin Sensitization Rule	8 alert(s)	???
Aquatic Toxicity Rule	2 alert(s)	???
NonBiodegradable Rule	4 alert(s)	???
SureChEMBL Rule	3 alert(s)	???
FAF-Drugs4 Rule	4 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	-	???
HIV inhibitor	---	???