Pangu Molecule Optimizer: C19H18O5S

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.

O=C(O)[C@]1(O)C=C(c2cccc(Sc3ccccc3)c2)[C@@H](O)[C@H](O)C1

Optimized 10

O=C(O)[C@]1(O)C=C(c2cccc(Sc3ccccc3)c2)[C@H](O)C1

C18H16O4S

MolWeight

328.08

TPSA

77.76

logP

2.8

QED

0.8

SAscore

3.5

Similarity

0.82

O=C(O)[C@]1(O)C=C(c2cccc(Sc3ccccc3)c2)[C@@H](O)[C@H](O)C[C@H]1O

C20H20O6S

MolWeight

388.1

TPSA

118.22

logP

0.61

QED

0.54

SAscore

4.0

Similarity

0.77

O=C(O)[C@]1(O)C=C(c2cccc(Sc3ccccc3)c2)[C@@H](O)[C@H](O)C[S@]1=O

C19H18O6S2

MolWeight

406.05

TPSA

115.06

logP

0.93

QED

0.61

SAscore

4.25

Similarity

0.77

O=C(O)[C@@]1(O)C=CC[C@@H](O)[C@H](O)C(c2cccc(Sc3ccccc3)c2)=C1

C21H20O5S

MolWeight

384.1

TPSA

97.99

logP

0.85

QED

0.61

SAscore

3.9

Similarity

0.76

O=C(O)N1C[C@@H](O)[C@H](O)C(c2cccc(Sc3ccccc3)c2)=C[C@@](O)(C(=O)O)C1

C21H21NO7S

MolWeight

431.1

TPSA

138.53

logP

0.92

QED

0.49

SAscore

3.9

Similarity

0.76

O=C(O)N1C[C@@H](O)[C@H](O)C(c2cccc(Sc3ccccc3)c2)=C[C@@](O)(C(=O)O)C[C@H]1O

C22H23NO8S

MolWeight

461.11

TPSA

158.76

logP

1.06

QED

0.4

SAscore

4.64

Similarity

0.76

C[C@@]1(O)C[C@@H](O)[C@H](O)C(c2cccc(Sc3ccccc3)c2)=CN1C(=O)O

C20H21NO5S

MolWeight

387.11

TPSA

101.23

logP

1.73

QED

0.65

SAscore

3.96

Similarity

0.75

O=C1C[C@@H](O)[C@H](O)C(c2cccc(Sc3ccccc3)c2)=C[C@@](O)(C(=O)O)N1

C20H19NO6S

MolWeight

401.09

TPSA

127.09

logP

0.21

QED

0.52

SAscore

3.94

Similarity

0.74

O=C(O)N1C[C@@H](O)[C@H](O)C(c2cccc(Sc3ccccc3)c2)=C[C@@]1(O)C(=O)O

C20H19NO7S

MolWeight

417.09

TPSA

138.53

logP

0.67

QED

0.51

SAscore

3.98

Similarity

0.72

O=C(O)[C@@]1(O)[CH][C@@H](O)C[C@@H](O)C(c2cccc(Sc3ccccc3)c2)=C1

C20H19O5S

MolWeight

371.1

TPSA

97.99

logP

0.61

QED

0.66

SAscore

4.03

Similarity

0.7

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	358.42	???
Molecular Refractivity (MR)	94.2	???
Volume	308	???
Density	1.164	???
pKa	6.817	???
Check Acid	acid	???
nHA	5	???
nHD	4	???
nRot	4	???
nRing	3	???
MaxRing	6	???
nHet	6	???
fChar	0	???
nRig	19	???
Flexibility	0.211	???
Stereo Centers	3	???
TPSA	97.99	???
logS	-1.682	???
logP	2.162	???
Medicinal Chemistry
QED	0.669	???
SAscore	3.701	???
SCscore	3.593	???
Fsp³	0.211	???
NPscore	0.445	???
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	0.841	???
MDCK Permeability	-1.8e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+	???
F_30%	+	???
Distribution
PPB	77.458%	???
VD	1.084	???
BBB Penetration	---	???
Fu	16.422%	???
Metabolism
CYP1A2 inhibitor	-	???
CYP1A2 substrate	--	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	+	???
CYP3A4 inhibitor	--	???
CYP3A4 substrate	--	???
Excretion
CL	0.647	???
T_1/2	0.95	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	++	???
Skin Sensitization	-	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.377	???
IGC₅₀	1.104	???
LC₅₀FM	5.151	???
LC₅₀DM	8.33	???
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	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???