Pangu Molecule Optimizer: C20H25NO4

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.

COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OC1CCCC1

Optimized 10

COc1ccc([C@@]2(C#N)CC[C@@H](O)[C@H](C(=O)O)CC2)cc1OC1CCCC1

C21H27NO5

MolWeight

373.19

TPSA

99.78

logP

2.66

QED

0.77

SAscore

3.61

Similarity

0.81

COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OC1CCC(=O)CC1

C21H25NO5

MolWeight

371.17

TPSA

96.62

logP

3.6

QED

0.85

SAscore

2.81

Similarity

0.79

COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CCS(=O)(=O)C2)cc1OC1CCCC1

C21H27NO6S

MolWeight

421.16

TPSA

113.69

logP

2.41

QED

0.78

SAscore

3.54

Similarity

0.79

COc1ccc([C@@]2(C#N)CCC(=O)N(C)CC[C@H](C(=O)O)CC2)cc1OC1CCCC1

C24H32N2O5

MolWeight

428.23

TPSA

99.86

logP

3.09

QED

0.76

SAscore

3.85

Similarity

0.78

COc1ccc([C@@]2(C#N)CCC(=O)[C@H](C(=O)O)CC2)cc1OC1CCCC1

C21H25NO5

MolWeight

371.17

TPSA

96.62

logP

3.05

QED

0.63

SAscore

3.45

Similarity

0.77

COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1C1CCCC1

C20H25NO3

MolWeight

327.18

TPSA

70.32

logP

4.3

QED

0.89

SAscore

2.6

Similarity

0.76

COc1ccc([C@]2(C#N)CC[C@@H]([C@]3(C#N)CC[C@@H](C(=O)O)CC3)CC2)cc1OC1CCCC1

C27H34N2O4

MolWeight

450.25

TPSA

103.34

logP

5.45

QED

0.59

SAscore

3.12

Similarity

0.76

COc1ccc([C@@]2(C#N)CCC(C(=O)O)[C@H](C(=O)O)CC2)cc1OC1CCCCC1

C23H29NO6

MolWeight

415.2

TPSA

116.85

logP

3.77

QED

0.67

SAscore

3.55

Similarity

0.74

COc1ccc(C2([C@]3(C#N)CC[C@@H](C(=O)O)CC3)CC2)cc1OC1CCCCC1

C24H31NO4

MolWeight

397.23

TPSA

79.55

logP

4.72

QED

0.71

SAscore

2.97

Similarity

0.74

COc1ccc([C@]2(C#N)CC[C@@H](C(=O)N(C)C)CC2)cc1OC1CCC(O)CC1

C23H32N2O4

MolWeight

400.24

TPSA

82.79

logP

2.52

QED

0.82

SAscore

2.83

Similarity

0.67

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	343.42	???
Molecular Refractivity (MR)	92.763	???
Volume	324	???
Density	1.06	???
pKa	5.373	???
Check Acid	acid	???
nHA	4	???
nHD	1	???
nRot	5	???
nRing	3	???
MaxRing	6	???
nHet	5	???
fChar	0	???
nRig	19	???
Flexibility	0.263	???
Stereo Centers	0	???
TPSA	79.55	???
logS	-5.03	???
logP	4.053	???
Medicinal Chemistry
QED	0.872	???
SAscore	2.589	???
SCscore	3.138	???
Fsp³	0.6	???
NPscore	0.161	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
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	1.318	???
MDCK Permeability	-2.5e-06	???
Pgp-inhibitor	+++	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	85.496%	???
VD	0.296	???
BBB Penetration	--	???
Fu	11.980%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	--	???
CYP2C9 substrate	+	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	1.122	???
T_1/2	0.192	???
Toxicity
hERG Blockers	+++	???
H-HT	+	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	---	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	-	???
Environmental Toxicity
Bioconcentration Factors	0.842	???
IGC₅₀	0.676	???
LC₅₀FM	4.97	???
LC₅₀DM	8.39	???
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	2 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???