Pangu Molecule Optimizer: C19H14O4

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.

C[C@@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C1

Optimized 10

C19H14O4

MolWeight

306.09

TPSA

71.44

logP

3.71

QED

0.69

SAscore

2.91

Similarity

1.0

C[C@H]1CCc2ccc3c(c2C(=O)C1)C(=O)c1cccc(O)c1C3=O

C20H16O4

MolWeight

320.1

TPSA

71.44

logP

3.88

QED

0.65

SAscore

2.89

Similarity

0.85

C=C1C=CC(=O)c2c(O)cccc2C(=O)c2c1ccc1c2C(=O)C[C@H](C)C1

C23H18O4

MolWeight

358.12

TPSA

71.44

logP

4.02

QED

0.77

SAscore

3.8

Similarity

0.76

C[C@@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C(=O)NC3)C1

C20H17NO4

MolWeight

335.12

TPSA

83.47

logP

2.5

QED

0.78

SAscore

3.24

Similarity

0.74

C[C@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C(=O)OC3)C1

C20H16O5

MolWeight

336.1

TPSA

80.67

logP

3.0

QED

0.75

SAscore

3.2

Similarity

0.74

O=C1c2ccc3c(c2C(=O)c2cccc(O)c21)C(=O)C[CH]C3

C18H11O4

MolWeight

291.07

TPSA

71.44

logP

3.28

QED

0.69

SAscore

2.89

Similarity

0.73

C[C@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C(=O)[C@H](C)C1

C22H18O5

MolWeight

362.12

TPSA

88.51

logP

4.1

QED

0.66

SAscore

3.41

Similarity

0.7

C[C@@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C(=O)C[C@H](N)C3)C1

C22H21NO4

MolWeight

363.15

TPSA

97.46

logP

2.7

QED

0.75

SAscore

4.0

Similarity

0.7

C[C@@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3)C1

C19H16O3

MolWeight

292.11

TPSA

54.37

logP

2.94

QED

0.69

SAscore

3.12

Similarity

0.68

C[C@@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C(=O)N(C)C(=O)C3)C1

C22H19NO5

MolWeight

377.13

TPSA

91.75

logP

2.8

QED

0.71

SAscore

3.65

Similarity

0.68

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	306.32	???
Molecular Refractivity (MR)	83.229	???
Volume	262	???
Density	1.169	???
pKa	7.7	???
Check Acid	base	???
nHA	4	???
nHD	1	???
nRot	0	???
nRing	4	???
MaxRing	18	???
nHet	4	???
fChar	0	???
nRig	24	???
Flexibility	0.0	???
Stereo Centers	1	???
TPSA	71.44	???
logS	-5.605	???
logP	2.933	???
Medicinal Chemistry
QED	0.693	???
SAscore	2.913	???
SCscore	3.428	???
Fsp³	0.211	???
NPscore	1.098	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	1 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	1.024	???
MDCK Permeability	1.8e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	93.626%	???
VD	2.736	???
BBB Penetration	--	???
Fu	23.768%	???
Metabolism
CYP1A2 inhibitor	++	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	++	???
CYP2C9 substrate	++	???
CYP3A4 inhibitor	--	???
CYP3A4 substrate	---	???
Excretion
CL	0.717	???
T_1/2	0.161	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	--	???
AMES Toxicity	+++	???
FDAMDD	+++	???
Skin Sensitization	+	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	+++	???
Environmental Toxicity
Bioconcentration Factors	1.79	???
IGC₅₀	1.287	???
LC₅₀FM	5.975	???
LC₅₀DM	9.174	???
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	1 alert(s)	???
Skin Sensitization Rule	3 alert(s)	???
Aquatic Toxicity Rule	1 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???