Pangu Molecule Optimizer: C10H15N2O7PS

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.

Cc1cn([C@H]2C[C@H](S)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O

Optimized 10

Cc1cn([C@H]2C[C@H](S)[C@@H](COP(=O)(O)O)O2)c(=O)nc1O

C10H15N2O7PS

MolWeight

338.03

TPSA

131.11

logP

-0.99

QED

0.44

SAscore

4.36

Similarity

0.67

Cc1ccc(N=c2[nH]c(=O)n([C@H]3C[C@H](S)[C@@H](COP(=O)(O)O)O3)cc2C)cc1

C17H22N3O6PS

MolWeight

427.1

TPSA

126.14

logP

1.89

QED

0.43

SAscore

4.26

Similarity

0.6

Cc1cc(C)n([C@H]2C[C@H](S)[C@@H](COP(=O)(O)O)O2)c1

C11H18NO5PS

MolWeight

307.06

TPSA

80.92

logP

0.77

QED

0.58

SAscore

4.37

Similarity

0.6

Cc1cn([C@H]2C[C@H](S)[C@@H](CO[Si](C)(C)C3CC3)O2)c(=O)[nH]c1=O

C15H24N2O4SSi

MolWeight

356.12

TPSA

73.32

logP

1.55

QED

0.62

SAscore

4.26

Similarity

0.59

Cc1cn([C@H]2C[C@H](S)[C@@H](COC(=O)c3ccccc3)O2)c(=O)[nH]c1=O

C17H18N2O5S

MolWeight

362.09

TPSA

90.39

logP

1.2

QED

0.63

SAscore

3.46

Similarity

0.56

C10H17N2O7PS

MolWeight

340.05

TPSA

125.4

logP

-0.84

QED

0.41

SAscore

4.48

Similarity

0.56

CC1=CNC(=O)N([C@H]2C[C@H](S)[C@@H](COP(=O)(O)O)O2)C=C1C

C12H19N2O6PS

MolWeight

350.07

TPSA

108.33

logP

0.18

QED

0.45

SAscore

4.69

Similarity

0.55

Cc1cn([C@@H]2CO[C@H](COP(=O)(O)OCC(F)(F)F)[C@@H](S)C2)c(=O)[nH]c1=O

C13H18F3N2O7PS

MolWeight

434.05

TPSA

119.85

logP

0.61

QED

0.45

SAscore

4.39

Similarity

0.52

Cc1cn([C@H]2C[C@H](S)[C@@H](S)CO2)c(=O)[nH]c1=O

C10H14N2O3S2

MolWeight

274.04

TPSA

64.09

logP

-0.41

QED

0.65

SAscore

4.33

Similarity

0.52

CC1=CC=C(P(=O)(O)OC[C@H]2OC[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2S)C1

C17H23N2O6PS

MolWeight

414.1

TPSA

110.62

logP

1.39

QED

0.5

SAscore

4.83

Similarity

0.51

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	338.28	???
Molecular Refractivity (MR)	75.357	???
Volume	264	???
Density	1.281	???
pKa	6.819	???
Check Acid	acid	???
nHA	7	???
nHD	4	???
nRot	4	???
nRing	2	???
MaxRing	6	???
nHet	11	???
fChar	0	???
nRig	14	???
Flexibility	0.286	???
Stereo Centers	3	???
TPSA	130.85	???
logS	-2.097	???
logP	-0.46	???
Medicinal Chemistry
QED	0.431	???
SAscore	3.995	???
SCscore	3.984	???
Fsp³	0.6	???
NPscore	0.725	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	-0.065	???
MDCK Permeability	-4.2e-06	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	44.395%	???
VD	0.385	???
BBB Penetration	---	???
Fu	55.403%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	--	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	+	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.477	???
T_1/2	0.976	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	+++	???
FDAMDD	+++	???
Skin Sensitization	+	???
Carcinogencity	++	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.017	???
IGC₅₀	1.345	???
LC₅₀FM	4.143	???
LC₅₀DM	8.211	???
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	0 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	1 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	1 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???