Pangu Molecule Optimizer: C5H8F4OS2+4

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.

C1CC(C2[F+]COSS2)[F+][F+][F+]1

Optimized 10

C9H11NOS3

MolWeight

245.39

TPSA

21.59

logP

3.03

QED

0.7

SAscore

6.39

Similarity

0.15

C10H16S2

MolWeight

200.37

TPSA

0.0

logP

3.74

QED

0.47

SAscore

4.64

Similarity

0.15

C8H14O2S2

MolWeight

206.33

TPSA

18.46

logP

2.85

QED

0.57

SAscore

5.07

Similarity

0.15

C10H19NOS3

MolWeight

265.47

TPSA

21.26

logP

2.9

QED

0.52

SAscore

5.94

Similarity

0.14

C10H13NOS3

MolWeight

259.42

TPSA

21.59

logP

3.16

QED

0.53

SAscore

6.32

Similarity

0.14

C8H8Cl2N2OS2

MolWeight

283.21

TPSA

33.95

logP

3.59

QED

0.42

SAscore

5.0

Similarity

0.13

CC1CC[C@@H](N2CC[C@@H](C)O[C@@H]3COC[C@H]32)SS1

C13H23NO2S2

MolWeight

289.47

TPSA

21.7

logP

2.75

QED

0.69

SAscore

5.06

Similarity

0.13

C7H9BrN2OS2

MolWeight

281.2

TPSA

33.95

logP

2.32

QED

0.69

SAscore

5.7

Similarity

0.12

C8H7NO2S3

MolWeight

245.35

TPSA

43.1

logP

2.54

QED

0.71

SAscore

4.63

Similarity

0.12

$NC(C1=CN=COC1)/C1=C\CCSSC(N)C1O$

C11H17N3O2S2

MolWeight

287.41

TPSA

93.86

logP

0.61

QED

0.51

SAscore

5.59

Similarity

0.12

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	224.24	???
Molecular Refractivity (MR)	38.194	???
Volume	153	???
Density	1.466	???
pKa	8.031	???
Check Acid	base	???
nHA	3	???
nHD	0	???
nRot	1	???
nRing	2	???
MaxRing	6	???
nHet	7	???
fChar	4	???
nRig	12	???
Flexibility	0.083	???
Stereo Centers	2	???
TPSA	9.23	???
logS	-4.226	???
logP	1.539	???
Medicinal Chemistry
QED	0.38	???
SAscore	5.78	???
SCscore	3.242	???
Fsp³	1.0	???
NPscore	0.15	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	3 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	1.215	???
MDCK Permeability	-4.6e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	74.811%	???
VD	2.352	???
BBB Penetration	++	???
Fu	83.642%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	+	???
CYP3A4 substrate	---	???
Excretion
CL	1.446	???
T_1/2	0.003	???
Toxicity
hERG Blockers	---	???
H-HT	++	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	+++	???
Carcinogencity	-	???
Eye Corrosion	+++	???
Eye Irritation	+++	???
Environmental Toxicity
Bioconcentration Factors	1.755	???
IGC₅₀	1.886	???
LC₅₀FM	4.828	???
LC₅₀DM	8.644	???
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	0 alert(s)	???
Skin Sensitization Rule	1 alert(s)	???
Aquatic Toxicity Rule	3 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	1 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???