Pangu Molecule Optimizer: C59H88N2O20

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.

C/C=C/C=C/C1OC(O)(C(CC)C(O)=NC/C=C/C=C(\C)C(OC)C(C)C2OC(/C=C/C=C/C=C(C)/C(O)=C3/C(=O)C=CN(C)C3=O)C(O)C2O)C(O)C(OC2OC(C)C(OC3OC(C)C(OC)C(O)C3OC)C(OC)C2O)C1(C)C

$C/C=C/C=C/C1OC(O)(C(CC)C(O)=NC/C=C/C=C(\C)C(OC)C(C)C2OC(/C=C/C=C/C=C(C)/C(O)=C3/C(=O)C=CN(C)C3=O)C(O)C2O)C(O)C(OC2OC(C)C(OC3OC(C)C(OC)C(O)C3OC)C(OC)C2O)C1(C)C$

Optimized 10

C/C=C/C=C/C1OC(O)(C(CC)C(O)=NC/C=C/C=C(C)C(=O)OC)C(C)C1O

C22H33NO6

MolWeight

407.23

TPSA

108.58

logP

2.56

QED

0.18

SAscore

5.26

Similarity

0.29

C/C=C/C=C/C1OC(O)(C(CC)C(O)=NC/C=C/C=C(C)C(=O)N(C)OC)C1=O

C21H30N2O6

MolWeight

406.21

TPSA

108.66

logP

1.57

QED

0.19

SAscore

5.23

Similarity

0.25

$C/C=C/C=C/C1OC(O)C(OC)(C(C)C/C=C/C=C(C)/C(O)=C2\CN(C)C2=O)C1OC$

C24H35NO6

MolWeight

433.25

TPSA

88.46

logP

2.8

QED

0.25

SAscore

5.45

Similarity

0.25

C/C=C/C=C/C1OC(O)(C(CC)C(O)=NC/C=C/C2=C(C)C(=O)N(C)C2)C(OC)C1=O

C23H32N2O6

MolWeight

432.23

TPSA

108.66

logP

2.46

QED

0.33

SAscore

5.41

Similarity

0.24

C/C=C/C=C/C1OC(C(OC)C(C)/C=C/C=C/C=C(C)C2=CN(C)CC2=O)C(O)C(O)(CC)O1

C27H39NO6

MolWeight

473.28

TPSA

88.46

logP

3.47

QED

0.47

SAscore

5.69

Similarity

0.24

$C/C=C/C=C/C1OC(O)(CC)C(C(C)C/C=C/C=C(C)/C(O)=C2\CN(C)C2=O)=C1OC$

C25H35NO5

MolWeight

429.25

TPSA

79.23

logP

3.7

QED

0.25

SAscore

5.18

Similarity

0.22

C/C=C/C=C/C1OC(=O)C(O)(C(CC)C(C)=C/C=C/C=C(/C)C(=N)O)O1

C20H27NO5

MolWeight

361.19

TPSA

99.84

logP

3.2

QED

0.26

SAscore

5.21

Similarity

0.22

$C/C=C/C=C/C1OC(O)(CC)C(O)C(/C(C)=C\C=C\C=C(/C)C(OC)c2cnc[nH]2)C1=O$

C25H34N2O5

MolWeight

442.25

TPSA

104.67

logP

3.44

QED

0.5

SAscore

5.39

Similarity

0.22

C/C=C/C=C/C1OC(O)(CC)C(C(OC)C(C)/C=C/C=C/C=C(C)C(=O)N(C)CC)=C1O

C26H39NO5

MolWeight

445.28

TPSA

79.23

logP

4.51

QED

0.36

SAscore

5.19

Similarity

0.22

$C/C=C/C=C/C1OC(O)(C(CC)C(C)/C=C/C=C(\C)C=CC(=O)N2CC2)C(O)C1O$

C24H35NO5

MolWeight

417.25

TPSA

90.0

logP

2.58

QED

0.3

SAscore

5.16

Similarity

0.2

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	1145.35	???
Molecular Refractivity (MR)	297.238	???
Volume	1052	???
Density	1.089	???
pKa	9.198	???
Check Acid	acid	???
nHA	20	???
nHD	8	???
nRot	23	???
nRing	5	???
MaxRing	6	???
nHet	22	???
fChar	0	???
nRig	40	???
Flexibility	0.575	???
Stereo Centers	21	???
TPSA	303.88	???
logS	-4.862	???
logP	3.671	???
Medicinal Chemistry
QED	0.018	???
SAscore	7.587	???
SCscore	4.786	???
Fsp³	0.644	???
NPscore	1.615	???
Lipinski Rule	Rejected	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	2 alert(s)	???
BMS Rule	2 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.02	???
MDCK Permeability	-1.1e-05	???
Pgp-inhibitor	++	???
Pgp-substrate	+++	???
HIA	-	???
F_20%	+	???
F_30%	---	???
Distribution
PPB	93.448%	???
VD	0.301	???
BBB Penetration	---	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	--	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	+++	???
CYP3A4 substrate	---	???
Excretion
CL	3.086	???
T_1/2	0.0	???
Toxicity
hERG Blockers	+++	???
H-HT	++	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	---	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	-0.236	???
IGC₅₀	1.944	???
LC₅₀FM	5.737	???
LC₅₀DM	2.544	???
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	1 alert(s)	???
NonGenotoxic Carcinogenicity Rule	1 alert(s)	???
Skin Sensitization Rule	7 alert(s)	???
Aquatic Toxicity Rule	2 alert(s)	???
NonBiodegradable Rule	2 alert(s)	???
SureChEMBL Rule	2 alert(s)	???
FAF-Drugs4 Rule	6 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	++	???
HIV inhibitor	--	???