Pangu Molecule Optimizer: C10H16N5O11P3

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.

Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1

Optimized 10

CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)O1

C12H20N5O11P3

MolWeight

503.04

TPSA

227.67

logP

1.09

QED

0.34

SAscore

4.42

Similarity

0.82

Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C1

C11H18N5O10P3

MolWeight

473.03

TPSA

229.44

logP

0.46

QED

0.34

SAscore

4.22

Similarity

0.76

Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)C2CC2)O1

C13H19N5O7P2

MolWeight

419.08

TPSA

171.91

logP

0.93

QED

0.56

SAscore

4.42

Similarity

0.71

Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COP(=O)(O)OC2CC2)O1

C13H18N5O5P

MolWeight

355.1

TPSA

134.61

logP

0.62

QED

0.74

SAscore

3.88

Similarity

0.63

Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COP(=O)(O)Oc2c(F)cccc2Cl)O1

C16H16ClFN5O5P

MolWeight

443.06

TPSA

134.61

logP

2.64

QED

0.55

SAscore

3.88

Similarity

0.55

Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO[PH]2(=O)(O)OCCO2)O1

C12H18N5O6P

MolWeight

359.1

TPSA

143.84

logP

-0.29

QED

0.74

SAscore

4.83

Similarity

0.49

Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO[PH]2(=O)(O)CCOP(=O)(O)O2)O1

C12H19N5O8P2

MolWeight

423.07

TPSA

181.14

logP

-0.31

QED

0.58

SAscore

5.18

Similarity

0.49

Nc1ncnc2c1ncn2[CH]CC[CH]COP(=O)(O)OP(=O)(O)O

C10H15N5O7P2

MolWeight

379.04

TPSA

182.91

logP

-0.8

QED

0.35

SAscore

4.24

Similarity

0.48

Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COP2(=O)C=CC=CO2)O1

C14H16N5O4P

MolWeight

349.09

TPSA

114.38

logP

1.57

QED

0.84

SAscore

4.68

Similarity

0.48

C[Si](C)(OC[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)O1)c1cccs1

C16H21N5O2SSi

MolWeight

375.12

TPSA

88.08

logP

1.67

QED

0.69

SAscore

3.96

Similarity

0.45

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	475.18	???
Molecular Refractivity (MR)	92.696	???
Volume	347	???
Density	1.369	???
pKa	4.906	???
Check Acid	acid	???
nHA	12	???
nHD	5	???
nRot	8	???
nRing	3	???
MaxRing	9	???
nHet	19	???
fChar	0	???
nRig	18	???
Flexibility	0.444	???
Stereo Centers	4	???
TPSA	238.67	???
logS	-3.562	???
logP	0.429	???
Medicinal Chemistry
QED	0.325	???
SAscore	4.279	???
SCscore	4.212	???
Fsp³	0.5	???
NPscore	1.112	???
Lipinski Rule	Rejected	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	1 alert(s)	???
Absorption
Caco-2 Permeability	-0.057	???
MDCK Permeability	-5.4e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	68.338%	???
VD	0.804	???
BBB Penetration	--	???
Fu	26.079%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	-	???
CYP3A4 substrate	---	???
Excretion
CL	0.735	???
T_1/2	0.723	???
Toxicity
hERG Blockers	++	???
H-HT	-	???
DILI	+++	???
AMES Toxicity	++	???
FDAMDD	+++	???
Skin Sensitization	--	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	--	???
Environmental Toxicity
Bioconcentration Factors	0.293	???
IGC₅₀	1.531	???
LC₅₀FM	4.577	???
LC₅₀DM	6.819	???
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	5 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	2 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	2 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	+	???