Pangu Molecule Optimizer: C29H40N2O9

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.

COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O

$COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O$

Optimized 10

$COC1=C2C[C@@H](C)C[C@H](OC)[C@@H](O)[C@H](OC(N)=O)/C(C)=C/C=C\C(=O)NC(=CC1=O)C2=O$

C22H28N2O8

MolWeight

448.18

TPSA

154.25

logP

1.06

QED

0.54

SAscore

5.66

Similarity

0.65

$COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)C(=O)NC(=CC1=O)C2=O$

C20H27NO6

MolWeight

377.18

TPSA

101.93

logP

0.94

QED

0.71

SAscore

5.32

Similarity

0.64

$COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)C(=O)NC2=CC1=O$

C21H30N2O7

MolWeight

422.21

TPSA

137.18

logP

0.95

QED

0.58

SAscore

5.11

Similarity

0.61

$COC(=O)/C1=C\C=C(/C)[C@@H](O)[C@@H](OC)C[C@H](C)CC2=C(OC)C(=O)C=C(NC1=O)C2=O$

C22H27NO8

MolWeight

433.17

TPSA

128.23

logP

0.44

QED

0.38

SAscore

5.42

Similarity

0.57

COC(=O)/C1=C/[C@H](C)[C@@H](O)[C@@H](OC)C[C@H](C)CC2=C(OC)C(=O)C=C2NC1=O

C20H27NO7

MolWeight

393.18

TPSA

111.16

logP

0.1

QED

0.54

SAscore

4.8

Similarity

0.56

$COC1=CC[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)C(=O)NC2=CC(=O)C1=C2$

C25H36N2O8

MolWeight

492.25

TPSA

146.41

logP

1.86

QED

0.5

SAscore

6.11

Similarity

0.55

$COC1=CC[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)C(=O)NC=CC1=O$

C23H36N2O8

MolWeight

468.25

TPSA

146.41

logP

1.76

QED

0.53

SAscore

5.18

Similarity

0.52

COC1=C2CC(=C1OC)C(=O)C=CC[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](O)[C@@H](OC)C[C@H](C)C2

C25H37NO7

MolWeight

463.26

TPSA

117.31

logP

2.74

QED

0.61

SAscore

5.88

Similarity

0.5

$COc1ccc2c(c1OC)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)C(=O)N2$

C23H34N2O7

MolWeight

450.24

TPSA

129.34

logP

1.98

QED

0.6

SAscore

4.7

Similarity

0.48

$COC1=CC2=CC(=O)C(OC)=C(C[C@@H](C)C[C@H](OC)[C@H](O)/C(C)=C/C=C\C1=O)C2=O$

C23H28O7

MolWeight

416.18

TPSA

99.13

logP

2.19

QED

0.71

SAscore

5.4

Similarity

0.48

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	560.64	???
Molecular Refractivity (MR)	146.548	???
Volume	523	???
Density	1.072	???
pKa	7.434	???
Check Acid	base	???
nHA	9	???
nHD	3	???
nRot	4	???
nRing	2	???
MaxRing	21	???
nHet	11	???
fChar	0	???
nRig	27	???
Flexibility	0.148	???
Stereo Centers	6	???
TPSA	163.48	???
logS	-3.946	???
logP	2.408	???
Medicinal Chemistry
QED	0.346	???
SAscore	5.916	???
SCscore	4.213	???
Fsp³	0.517	???
NPscore	2.758	???
Lipinski Rule	Rejected	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	1 alert(s)	???
ALARM NMR Rule	3 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.677	???
MDCK Permeability	-2.3e-05	???
Pgp-inhibitor	+++	???
Pgp-substrate	+++	???
HIA	+++	???
F_20%	+	???
F_30%	---	???
Distribution
PPB	81.710%	???
VD	1.382	???
BBB Penetration	---	???
Fu	39.465%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	--	???
CYP3A4 substrate	++	???
Excretion
CL	2.076	???
T_1/2	0.886	???
Toxicity
hERG Blockers	---	???
H-HT	+++	???
DILI	+++	???
AMES Toxicity	+++	???
FDAMDD	-	???
Skin Sensitization	---	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.57	???
IGC₅₀	1.403	???
LC₅₀FM	6.108	???
LC₅₀DM	5.61	???
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	2 alert(s)	???
Skin Sensitization Rule	9 alert(s)	???
Aquatic Toxicity Rule	4 alert(s)	???
NonBiodegradable Rule	2 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	3 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???