Pangu Molecule Optimizer: C31H36N2O11

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.

CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C

Optimized 10

CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)CC(C)C)c(=O)oc3c2)C1(C)C

C23H30N2O9

MolWeight

478.2

TPSA

170.55

logP

2.21

QED

0.44

SAscore

4.17

Similarity

0.46

CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](OC=C2C=CC(O)=C(NC(=O)c3ccc(C)cc3C)C(=O)OC2)OC1(C)C

C26H32N2O10

MolWeight

532.21

TPSA

175.87

logP

2.07

QED

0.31

SAscore

4.72

Similarity

0.45

CO[C@@H]1[C@@H](O)[C@@H](Oc2ccc(O)c(NC(=O)CC(N)=O)c2C)OC1(C)C

C17H24N2O7

MolWeight

368.16

TPSA

140.34

logP

0.34

QED

0.42

SAscore

3.88

Similarity

0.44

C=c1oc(=O)c(NC(=O)c2ccc(C)cc2C)c(O)c1=CC=CO[C@H]1[C@H](O)[C@H](OC(N)=O)[C@@H](OC)C1(C)C

C27H32N2O9

MolWeight

528.21

TPSA

170.55

logP

2.24

QED

0.39

SAscore

4.77

Similarity

0.44

CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)CC(C)(C)C)ccc3c2)C1(C)C

C25H34N2O7

MolWeight

474.24

TPSA

140.34

logP

3.86

QED

0.47

SAscore

4.08

Similarity

0.41

CO[C@H]1C(=O)C(C)(C)O[C@H](Oc2ccc3c(O)c(CC=C(C)C)c(=O)oc3c2)[C@@H]1O

C22H26O8

MolWeight

418.16

TPSA

115.43

logP

3.15

QED

0.56

SAscore

4.15

Similarity

0.4

CO[C@@H]1[C@@H](O)CN(c2ccc3c(O)c(CC=C(C)C)c(=O)oc3c2C)CC1(C)C

C23H31NO5

MolWeight

401.22

TPSA

83.14

logP

3.95

QED

0.6

SAscore

3.94

Similarity

0.39

CO[C@@H]1[C@@H](O)[C@@H](Oc2ccc3c(O)c(NC(N)=O)ccc3c2)OC1(C)C

C18H22N2O6

MolWeight

362.15

TPSA

123.27

logP

1.66

QED

0.62

SAscore

3.65

Similarity

0.39

CO[C@@H]1[C@@H](C)[C@@H](O)[C@H](Oc2ccc3c(O)c(CC=C(C)C)oc3c2)C1(C)C

C22H30O5

MolWeight

374.21

TPSA

72.06

logP

4.85

QED

0.76

SAscore

4.27

Similarity

0.36

CO[C@@H]1[C@@H](O)[C@@H](OC=CC=C2C(=O)C(=O)C(NC(=O)c3ccc(C)cc3O)=C2O)OC1(C)C

C23H25NO9

MolWeight

459.15

TPSA

151.62

logP

1.81

QED

0.28

SAscore

4.42

Similarity

0.36

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	612.63	???
Molecular Refractivity (MR)	158.921	???
Volume	537	???
Density	1.141	???
pKa	6.187	???
Check Acid	base	???
nHA	11	???
nHD	5	???
nRot	8	???
nRing	4	???
MaxRing	10	???
nHet	13	???
fChar	0	???
nRig	27	???
Flexibility	0.296	???
Stereo Centers	4	???
TPSA	200.01	???
logS	-3.708	???
logP	3.627	???
Medicinal Chemistry
QED	0.184	???
SAscore	4.388	???
SCscore	4.197	???
Fsp³	0.387	???
NPscore	1.394	???
Lipinski Rule	Rejected	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	5 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.103	???
MDCK Permeability	-1.8e-05	???
Pgp-inhibitor	+	???
Pgp-substrate	+++	???
HIA	++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	96.823%	???
VD	0.41	???
BBB Penetration	---	???
Fu	4.217%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	--	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	-	???
CYP3A4 substrate	---	???
Excretion
CL	1.935	???
T_1/2	0.982	???
Toxicity
hERG Blockers	+	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	--	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.306	???
IGC₅₀	1.528	???
LC₅₀FM	5.823	???
LC₅₀DM	5.525	???
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	3 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	5 alert(s)	???
Aquatic Toxicity Rule	1 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	---	???