Pangu Molecule Optimizer: C14H18O3

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(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C=C2C1

Optimized 10

C=C(C(=O)C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C=C2C1

C15H18O4

MolWeight

262.31

TPSA

71.44

logP

2.15

QED

0.62

SAscore

4.19

Similarity

0.83

C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C=C2N(C)C1

C15H21NO3

MolWeight

263.34

TPSA

57.61

logP

2.08

QED

0.78

SAscore

4.26

Similarity

0.67

C=C(C(=O)O)[C@@H]1CC[C@H](C)C2=C(C1)C(Br)=CC2=O

C14H15BrO3

MolWeight

311.18

TPSA

54.37

logP

3.22

QED

0.8

SAscore

4.04

Similarity

0.49

C15H20O3

MolWeight

248.32

TPSA

54.37

logP

2.97

QED

0.76

SAscore

3.96

Similarity

0.44

C[C@H](C(=O)O)[C@H]1CC[C@H](C)[C@H]2CC(=O)C=C2C(CO)C1

C16H24O4

MolWeight

280.36

TPSA

74.6

logP

2.27

QED

0.83

SAscore

4.34

Similarity

0.43

C=C(C(=O)O)[C@@H]1CC[C@H](C)c2cc(F)ccc2C(=O)C1

C16H17FO3

MolWeight

276.31

TPSA

54.37

logP

3.55

QED

0.84

SAscore

3.38

Similarity

0.43

C=C(C(=O)O)[C@@H]1CC[C@H](C2=CC(C)=C(C(=O)O)[C@H](CC)C2)C1

C18H24O4

MolWeight

304.39

TPSA

74.6

logP

3.8

QED

0.76

SAscore

4.21

Similarity

0.42

C=C(C(=O)O)C1Cc2ccc(C3CC(=O)C3)cc2C(C)C1

C18H20O3

MolWeight

284.36

TPSA

54.37

logP

3.44

QED

0.86

SAscore

3.63

Similarity

0.39

C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC=C(OC)C2=CN1C

C16H23NO3

MolWeight

277.36

TPSA

49.77

logP

2.79

QED

0.81

SAscore

4.4

Similarity

0.39

C=C(CC(=O)O)[C@@H]1CC[C@H](C)C[C@@H]2CC(=O)C=C2[C@@H]1C

C17H24O3

MolWeight

276.38

TPSA

54.37

logP

3.6

QED

0.8

SAscore

4.35

Similarity

0.39

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	234.29	???
Molecular Refractivity (MR)	64.478	???
Volume	223	???
Density	1.051	???
pKa	8.043	???
Check Acid	acid	???
nHA	2	???
nHD	1	???
nRot	2	???
nRing	2	???
MaxRing	10	???
nHet	3	???
fChar	0	???
nRig	14	???
Flexibility	0.143	???
Stereo Centers	3	???
TPSA	54.37	???
logS	-2.443	???
logP	2.579	???
Medicinal Chemistry
QED	0.747	???
SAscore	4.074	???
SCscore	3.197	???
Fsp³	0.571	???
NPscore	2.124	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	2 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	1.692	???
MDCK Permeability	-1.4e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	72.647%	???
VD	0.674	???
BBB Penetration	-	???
Fu	50.403%	???
Metabolism
CYP1A2 inhibitor	-	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	1.79	???
T_1/2	0.958	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	++	???
AMES Toxicity	+++	???
FDAMDD	++	???
Skin Sensitization	++	???
Carcinogencity	++	???
Eye Corrosion	---	???
Eye Irritation	+++	???
Environmental Toxicity
Bioconcentration Factors	0.407	???
IGC₅₀	-0.197	???
LC₅₀FM	4.384	???
LC₅₀DM	10.097	???
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	2 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???