Pangu Molecule Optimizer: C14H28O5S

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.

CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Optimized 10

CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1C1CC1

C17H32O4S

MolWeight

332.2

TPSA

69.92

logP

3.5

QED

0.54

SAscore

3.91

Similarity

0.73

CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC1=CC1

C17H30O5S

MolWeight

346.18

TPSA

79.15

logP

2.81

QED

0.5

SAscore

4.15

Similarity

0.7

C17H32O5S

MolWeight

348.2

TPSA

79.15

logP

2.81

QED

0.5

SAscore

3.91

Similarity

0.7

CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC1=CC=C1

C18H30O5S

MolWeight

358.18

TPSA

79.15

logP

2.57

QED

0.49

SAscore

4.15

Similarity

0.67

CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1c1ccco1

C18H30O5S

MolWeight

358.18

TPSA

83.06

logP

3.51

QED

0.56

SAscore

3.94

Similarity

0.66

CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N1CCOCC1

C18H35NO5S

MolWeight

377.22

TPSA

82.39

logP

2.15

QED

0.49

SAscore

3.92

Similarity

0.64

CCCCCCCCS[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1c1ccccc1

C20H32O4S

MolWeight

368.2

TPSA

69.92

logP

4.18

QED

0.55

SAscore

3.67

Similarity

0.64

CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N1CCCCO1

C18H35NO5S

MolWeight

377.22

TPSA

82.39

logP

2.36

QED

0.5

SAscore

4.22

Similarity

0.64

CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1Cc1ccccc1

C21H34O4S

MolWeight

382.22

TPSA

69.92

logP

3.95

QED

0.51

SAscore

3.69

Similarity

0.61

CCCCCCCCS(=O)(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

C13H27NO6S

MolWeight

325.16

TPSA

116.09

logP

0.81

QED

0.41

SAscore

3.65

Similarity

0.56

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	308.44	???
Molecular Refractivity (MR)	79.601	???
Volume	294	???
Density	1.049	???
pKa	7.657	???
Check Acid	base	???
nHA	6	???
nHD	4	???
nRot	9	???
nRing	1	???
MaxRing	6	???
nHet	6	???
fChar	0	???
nRig	6	???
Flexibility	1.5	???
Stereo Centers	5	???
TPSA	90.15	???
logS	-1.536	???
logP	0.88	???
Medicinal Chemistry
QED	0.473	???
SAscore	3.667	???
SCscore	2.213	???
Fsp³	1.0	???
NPscore	0.992	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	2 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	-0.162	???
MDCK Permeability	-8.6e-06	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	82.229%	???
VD	2.936	???
BBB Penetration	-	???
Fu	64.900%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	+	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.757	???
T_1/2	0.184	???
Toxicity
hERG Blockers	---	???
H-HT	-	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	++	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	+	???
Environmental Toxicity
Bioconcentration Factors	0.581	???
IGC₅₀	1.747	???
LC₅₀FM	4.362	???
LC₅₀DM	9.119	???
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	0 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???