Pangu Molecule Optimizer: C14H14O3

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.

COc1ccc2cc([C@H](C)C(=O)O)ccc2c1

Optimized 10

COc1ccc2cc([C@H](C)[C@@]3(C(=O)O)C=CC=C3C)ccc2c1

C20H20O3

MolWeight

308.14

TPSA

46.53

logP

4.24

QED

0.9

SAscore

3.55

Similarity

0.61

COc1ccc2cc([C@H](C)c3cccc([C@H](C)C(=O)O)c3Cl)ccc2c1

C22H21ClO3

MolWeight

368.12

TPSA

46.53

logP

6.12

QED

0.61

SAscore

3.05

Similarity

0.61

COc1ccc2cc([C@H](C)C(=O)c3ccc(C)cc3)ccc2c1

C21H20O2

MolWeight

304.15

TPSA

26.3

logP

5.55

QED

0.62

SAscore

2.3

Similarity

0.6

COc1ccc2cc([C@H](C)C(=O)N3CCC(=O)[C@H](C)C3=O)ccc2c1

C20H21NO4

MolWeight

339.15

TPSA

63.68

logP

2.93

QED

0.81

SAscore

3.22

Similarity

0.57

COc1ccc2cc([C@H](C)C(=O)O)ccc2c1C1=CC=CC1

C19H18O3

MolWeight

294.13

TPSA

46.53

logP

4.39

QED

0.91

SAscore

3.03

Similarity

0.51

COc1ccc2cc([C@H](C)C(=O)O)cc(-c3nn[nH]n3)c2c1

C15H14N4O3

MolWeight

298.11

TPSA

100.99

logP

1.75

QED

0.77

SAscore

2.87

Similarity

0.51

COc1ccc2cc([C@@H]3CCN(C)[C@@H]([C@@H](C)C(=O)O)C3OC)ccc2c1

C21H27NO4

MolWeight

357.19

TPSA

59.0

logP

3.7

QED

0.89

SAscore

3.67

Similarity

0.51

COc1ccc2cc([C@H](C)C(=O)O)ccc2c1C[C@H]1C2=C[CH]C21

C20H19O3

MolWeight

307.13

TPSA

46.53

logP

3.8

QED

0.91

SAscore

3.76

Similarity

0.5

COc1ccc2cc([C@H](C)C(=O)O)ccc2c1COc1ccc2cc(C(=O)O)ccc2c1

C26H22O6

MolWeight

430.14

TPSA

93.06

logP

5.79

QED

0.4

SAscore

2.72

Similarity

0.49

COc1ccc2cc([C@H](C)C(=O)O)ccc2c1Cc1ccccc1[C@H](O)C(=O)O

C23H22O6

MolWeight

394.14

TPSA

104.06

logP

3.28

QED

0.56

SAscore

3.13

Similarity

0.41

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	230.26	???
Molecular Refractivity (MR)	66.551	???
Volume	213	???
Density	1.081	???
pKa	5.035	???
Check Acid	acid	???
nHA	2	???
nHD	1	???
nRot	3	???
nRing	2	???
MaxRing	10	???
nHet	3	???
fChar	0	???
nRig	12	???
Flexibility	0.25	???
Stereo Centers	1	???
TPSA	46.53	???
logS	-4.151	???
logP	3.037	???
Medicinal Chemistry
QED	0.881	???
SAscore	2.211	???
SCscore	2.486	???
Fsp³	0.214	???
NPscore	0.046	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
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	1.624	???
MDCK Permeability	1.1e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	97.323%	???
VD	1.006	???
BBB Penetration	-	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	+	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	+++	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	--	???
Excretion
CL	2.157	???
T_1/2	0.984	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	--	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	+++	???
Environmental Toxicity
Bioconcentration Factors	0.705	???
IGC₅₀	1.044	???
LC₅₀FM	4.543	???
LC₅₀DM	9.667	???
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	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	---	???