Pangu Molecule Optimizer: C20H20F3NO4

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(COc1ccc(CO)cc1)N1CC[C@@H](Oc2ccccc2C(F)(F)F)C1

Optimized 10

CC(C)(C)c1ccccc1O[C@H]1CCN(C(=O)COc2ccc(CO)cc2)C1

C23H29NO4

MolWeight

383.49

TPSA

59.0

logP

3.54

QED

0.83

SAscore

2.61

Similarity

0.8

O=C(COc1ccc(CO)cc1)N1CC[C@H](c2ccccc2F)C(C(F)(F)F)C1

C21H21F4NO3

MolWeight

411.4

TPSA

49.77

logP

3.89

QED

0.76

SAscore

3.15

Similarity

0.67

O=C(COc1ccc(CO)cc1)N1CC[C@H](c2c(F)ccc3ccccc23)C1

C23H22FNO3

MolWeight

379.43

TPSA

49.77

logP

3.87

QED

0.73

SAscore

2.59

Similarity

0.57

CN(C)[C@@H]1CN(C(=O)COc2ccc(CO)cc2)C[C@@H]1Oc1ccccc1Cl

C21H25ClN2O4

MolWeight

404.89

TPSA

62.24

logP

2.43

QED

0.77

SAscore

3.05

Similarity

0.55

CC(O)(c1ccccc1)[C@@H]1CCN(C(=O)COc2ccc(CO)cc2)CCO1

C22H27NO5

MolWeight

385.46

TPSA

79.23

logP

2.08

QED

0.8

SAscore

3.1

Similarity

0.53

O=C(OC1CCN(C(=O)COc2ccccc2)C1)c1cccc(OC(F)(F)F)c1

C20H18F3NO5

MolWeight

409.36

TPSA

65.07

logP

3.42

QED

0.68

SAscore

2.6

Similarity

0.5

O=C(COc1ccc(CF)cc1)N1CC[C@@H](OC2CCC(C(F)(F)F)C2)C1

C19H23F4NO3

MolWeight

389.39

TPSA

38.77

logP

3.88

QED

0.69

SAscore

3.51

Similarity

0.49

O=C(Cc1ccc(CO)cc1F)N1CC[C@@H](Oc2cccc(Cl)c2F)C1

C19H18ClF2NO3

MolWeight

381.81

TPSA

49.77

logP

3.33

QED

0.86

SAscore

2.8

Similarity

0.48

O=C(COc1ccc(CO)cc1)N1CCN(Cc2ccc(OC(F)F)cc2)CC1

C21H24F2N2O4

MolWeight

406.43

TPSA

62.24

logP

2.5

QED

0.73

SAscore

2.04

Similarity

0.46

CC(C)(C)Oc1ccc(OCC(=O)N2CC[C@@H](c3ccccc3)C2)c(Cl)c1

C22H26ClNO3

MolWeight

387.91

TPSA

38.77

logP

4.91

QED

0.73

SAscore

2.56

Similarity

0.42

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	395.38	???
Molecular Refractivity (MR)	94.917	???
Volume	335	???
Density	1.18	???
pKa	5.331	???
Check Acid	base	???
nHA	4	???
nHD	1	???
nRot	6	???
nRing	3	???
MaxRing	6	???
nHet	8	???
fChar	0	???
nRig	18	???
Flexibility	0.333	???
Stereo Centers	1	???
TPSA	59.0	???
logS	-4.25	???
logP	3.256	???
Medicinal Chemistry
QED	0.816	???
SAscore	2.636	???
SCscore	4.104	???
Fsp³	0.35	???
NPscore	-1.07	???
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	1.213	???
MDCK Permeability	1.2e-05	???
Pgp-inhibitor	+	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	93.200%	???
VD	2.4	???
BBB Penetration	-	???
Fu	10.360%	???
Metabolism
CYP1A2 inhibitor	-	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	-	???
CYP2C9 substrate	+	???
CYP3A4 inhibitor	+	???
CYP3A4 substrate	++	???
Excretion
CL	1.06	???
T_1/2	0.51	???
Toxicity
hERG Blockers	+++	???
H-HT	-	???
DILI	--	???
AMES Toxicity	+++	???
FDAMDD	+++	???
Skin Sensitization	---	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	--	???
Environmental Toxicity
Bioconcentration Factors	1.115	???
IGC₅₀	1.706	???
LC₅₀FM	5.323	???
LC₅₀DM	7.232	???
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	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	---	???