Pangu Molecule Optimizer: C23H26O8

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)OCC(C)CC(=O)O[C@@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O

Optimized 10

COc1ccccc1C(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O

C24H22O7

MolWeight

422.43

TPSA

110.13

logP

3.99

QED

0.41

SAscore

3.25

Similarity

0.57

CC(=O)OCC(C)CC(=O)N[C@@H](CC=C(C)C)C1=CC(=O)c2ccc(O)cc2C1=O

C23H27NO6

MolWeight

413.47

TPSA

109.77

logP

3.13

QED

0.5

SAscore

3.79

Similarity

0.55

CC(=O)OCC(C)CC(=O)O[C@@H](CC=C(C)C)c1cccc2ccc(O)nc(=O)c12

C23H27NO6

MolWeight

413.47

TPSA

102.79

logP

3.83

QED

0.52

SAscore

3.79

Similarity

0.54

CC(=O)OCC(C)CC(=O)O[C@@H](CCC(C)C)c1nc(=O)c2c(O)ccc(O)c2[nH]1

C21H28N2O7

MolWeight

420.46

TPSA

138.81

logP

2.94

QED

0.42

SAscore

3.78

Similarity

0.49

CC(=O)OCC(C)CC(=O)Oc1cccc([C@@H](CC=C(C)C)c2ccc(O)cc2O)c1

C25H30O6

MolWeight

426.51

TPSA

93.06

logP

5.08

QED

0.33

SAscore

3.52

Similarity

0.47

CC(C)=CCC(OC(=O)Cc1ccc(O)cc1C=C(C)C)C1=CC(=O)C(O)=CC1=O

C24H26O6

MolWeight

410.47

TPSA

100.9

logP

4.15

QED

0.4

SAscore

3.75

Similarity

0.46

CC(C)=CC[C@H](C)CC(=O)O[C@H](Cc1ccc(O)cc1)C1=CC(=O)c2ccccc2C1=O

C27H28O5

MolWeight

432.52

TPSA

80.67

logP

5.24

QED

0.46

SAscore

3.56

Similarity

0.46

COC(=O)[C@H](C)C(=O)OC(CC=C(C)C)c1ccc2c(O)cc(=O)n(C)c2c1O

C21H25NO7

MolWeight

403.43

TPSA

115.06

logP

2.7

QED

0.43

SAscore

3.89

Similarity

0.4

CCOC(=O)C(C)CC(=O)O[C@@H](CCN(C)C)C1=CC2=C(C1)c1c(O)ccc(O)c1C2

C24H31NO6

MolWeight

429.51

TPSA

96.3

logP

3.19

QED

0.46

SAscore

4.17

Similarity

0.4

CC(=O)NC(CC=C(C)C)CC(=O)Oc1ccc2c(O)c(COC(C)=O)ccc2c1

C23H27NO6

MolWeight

413.47

TPSA

101.93

logP

3.77

QED

0.39

SAscore

3.21

Similarity

0.36

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	430.45	???
Molecular Refractivity (MR)	110.858	???
Volume	387	???
Density	1.112	???
pKa	5.406	???
Check Acid	base	???
nHA	8	???
nHD	2	???
nRot	8	???
nRing	2	???
MaxRing	10	???
nHet	8	???
fChar	0	???
nRig	16	???
Flexibility	0.5	???
Stereo Centers	2	???
TPSA	127.2	???
logS	-4.842	???
logP	3.261	???
Medicinal Chemistry
QED	0.365	???
SAscore	3.851	???
SCscore	3.584	???
Fsp³	0.391	???
NPscore	1.979	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	2 alert(s)	???
ALARM NMR Rule	3 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.25	???
MDCK Permeability	4.4e-07	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	---	???
Distribution
PPB	85.683%	???
VD	0.701	???
BBB Penetration	---	???
Fu	18.890%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	--	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	++	???
CYP3A4 inhibitor	--	???
CYP3A4 substrate	--	???
Excretion
CL	0.993	???
T_1/2	0.997	???
Toxicity
hERG Blockers	--	???
H-HT	+	???
DILI	---	???
AMES Toxicity	--	???
FDAMDD	+++	???
Skin Sensitization	-	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	--	???
Environmental Toxicity
Bioconcentration Factors	1.17	???
IGC₅₀	2.471	???
LC₅₀FM	5.994	???
LC₅₀DM	7.982	???
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	2 alert(s)	???
NonGenotoxic Carcinogenicity Rule	2 alert(s)	???
Skin Sensitization Rule	9 alert(s)	???
Aquatic Toxicity Rule	2 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	4 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???