Pangu Molecule Optimizer: C17H21N4O12PS

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.

Cc1cc2c(cc1C)[n+](S(=O)(=O)[O-])c1c(=O)[nH]c(=O)nc-1n2C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O

Optimized 10

Cc1cc2c(cc1C)[n+](S(=O)(=O)[O-])c1c(=O)[nH]c(=O)nc-1n2C[C@H](O)[C@H]1C=CC=CO1

C19H18N4O7S

MolWeight

446.09

TPSA

158.29

logP

-1.01

QED

0.3

SAscore

4.72

Similarity

0.57

Cc1cc2c(cc1C)[n+](S(=O)(=O)[O-])c1c(=O)[nH]c(=O)nc-1n2C[C@H](O)[C@H](C)c1ccc(F)cc1Cl

C22H20ClFN4O6S

MolWeight

522.08

TPSA

149.06

logP

1.41

QED

0.23

SAscore

4.29

Similarity

0.56

Cc1cc2c(NC[C@H](O)[C@H](O)COP(=O)(O)O)nc(=O)c[n+](S(=O)(=O)[O-])c2cc1C

C15H20N3O10PS

MolWeight

465.06

TPSA

210.29

logP

-2.05

QED

0.16

SAscore

4.43

Similarity

0.5

Cc1cc2c3cc1CC(=NC(=O)C=[N+]3S(=O)(=O)[O-])N2C[C@H](O)[C@H](O)COP(=O)(O)O

C15H18N3O10PS

MolWeight

463.05

TPSA

200.1

logP

-0.49

QED

0.2

SAscore

5.98

Similarity

0.42

Cc1cc2c(cc1C)[n+](S(=O)(=O)[O-])cc(=O)n2C[C@H](O)[C@H](O)COc1ccccc1

C20H22N2O7S

MolWeight

434.11

TPSA

132.77

logP

-0.12

QED

0.4

SAscore

3.91

Similarity

0.4

Cc1cc2c(=NC[C@H](O)[C@H](O)CO)[nH]c(=O)c[n+](S(=O)(=O)[O-])c2cc1C

C15H19N3O7S

MolWeight

385.09

TPSA

166.99

logP

-1.69

QED

0.32

SAscore

4.69

Similarity

0.38

Cc1cc2c(cc1C)[n+](S(=O)(=O)[O-])cn2C[C@H](O)[C@H](O)C(=O)O

C13H16N2O7S

MolWeight

344.07

TPSA

143.77

logP

-2.2

QED

0.45

SAscore

4.22

Similarity

0.37

Cc1cc2c(cc1C)[n+](S(=O)(=O)[O-])cc(=O)[nH]c(=O)ncn2C[C@H](O)[C@H](C)c1ccco1

C20H22N4O7S

MolWeight

462.12

TPSA

162.2

logP

-0.01

QED

0.4

SAscore

4.82

Similarity

0.37

Cc1cc2c(cc1C)[n+](S(=O)(=O)[O-])cc(=O)n2C[C@H](O)C1CC1

C15H18N2O5S

MolWeight

338.09

TPSA

103.31

logP

-0.75

QED

0.62

SAscore

3.92

Similarity

0.35

Cc1cc2c(cc1C)[n+](S(=O)(=O)[O-])cc(=O)n2C[C@H](O)c1ccc(Cl)cc1

C18H17ClN2O5S

MolWeight

408.05

TPSA

103.31

logP

-0.13

QED

0.52

SAscore

3.56

Similarity

0.34

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	536.41	???
Molecular Refractivity (MR)	114.026	???
Volume	409	???
Density	1.312	???
pKa	4.896	???
Check Acid	acid	???
nHA	12	???
nHD	6	???
nRot	8	???
nRing	3	???
MaxRing	14	???
nHet	18	???
fChar	0	???
nRig	21	???
Flexibility	0.381	???
Stereo Centers	3	???
TPSA	256.28	???
logS	-2.471	???
logP	-3.406	???
Medicinal Chemistry
QED	0.071	???
SAscore	4.693	???
SCscore	4.803	???
Fsp³	0.412	???
NPscore	0.25	???
Lipinski Rule	Rejected	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	1 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	-0.483	???
MDCK Permeability	-5.5e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	---	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	60.466%	???
VD	0.223	???
BBB Penetration	---	???
Fu	43.237%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.613	???
T_1/2	0.694	???
Toxicity
hERG Blockers	-	???
H-HT	-	???
DILI	-	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	--	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	-0.291	???
IGC₅₀	1.327	???
LC₅₀FM	4.547	???
LC₅₀DM	5.437	???
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	1 alert(s)	???
Skin Sensitization Rule	0 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???