Pangu Molecule Optimizer: C27H36N2O5

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.

COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2

Optimized 10

COc1ccc2c(c1)C[C@@H]2CN(C)CCCN1CCc2cc(OC)c(OC)cc2CC1=O

C26H34N2O4

MolWeight

438.25

TPSA

51.24

logP

2.89

QED

0.6

SAscore

3.06

Similarity

0.76

COc1ccc2c(c1)C[C@@H]2CN(C)CCCN1Cc2cc(OC)c(OC)cc2CC1=O

C25H32N2O4

MolWeight

424.24

TPSA

51.24

logP

2.97

QED

0.62

SAscore

3.08

Similarity

0.67

COc1cc2c(cc1OC)CC(=O)N(CN(C)CCCN1Cc3cc(cc(OC)c3OC)CC1=O)CC2

C28H37N3O6

MolWeight

511.27

TPSA

80.78

logP

2.35

QED

0.48

SAscore

3.8

Similarity

0.64

COc1ccc2c(c1)C[C@H](N(C)CCCN1CCc3cc(OC)c(OC)cc3CC1=O)C2

C26H34N2O4

MolWeight

438.25

TPSA

51.24

logP

2.8

QED

0.63

SAscore

3.03

Similarity

0.6

COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1CC1C)CCC2

C22H34N2O3

MolWeight

374.26

TPSA

42.01

logP

2.63

QED

0.7

SAscore

3.19

Similarity

0.57

COC1=CC(=O)[C@@H](CN(C)CCCN2CCc3cc(OC)c(OC)cc3C2)C1

C22H32N2O4

MolWeight

388.24

TPSA

51.24

logP

2.39

QED

0.65

SAscore

3.24

Similarity

0.56

COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[CH]Cc1cc(C)co1)CC2

C24H33N2O4

MolWeight

413.24

TPSA

55.15

logP

2.86

QED

0.6

SAscore

3.11

Similarity

0.56

COc1cc2c(cc1OC)CN(CCCN(C)C[C@H]1CC(=O)NC1=O)C(=O)C2

C20H27N3O5

MolWeight

389.2

TPSA

88.18

logP

0.53

QED

0.65

SAscore

3.2

Similarity

0.54

COc1cc2c(cc1OC)CN(CCCN(C)C[C@H]1CC(=O)NCC1=O)C(=O)C2

C21H29N3O5

MolWeight

403.21

TPSA

88.18

logP

0.25

QED

0.68

SAscore

3.39

Similarity

0.54

COc1cc2c(cc1OC)CN(CCCN(C)C[C@@H]1[CH]CC1)C(=O)C2

C20H29N2O3

MolWeight

345.22

TPSA

42.01

logP

1.98

QED

0.73

SAscore

3.32

Similarity

0.54

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	468.59	???
Molecular Refractivity (MR)	131.639	???
Volume	445	???
Density	1.053	???
pKa	5.825	???
Check Acid	base	???
nHA	6	???
nHD	0	???
nRot	10	???
nRing	4	???
MaxRing	11	???
nHet	7	???
fChar	0	???
nRig	22	???
Flexibility	0.455	???
Stereo Centers	1	???
TPSA	60.47	???
logS	-4.166	???
logP	3.31	???
Medicinal Chemistry
QED	0.533	???
SAscore	3.121	???
SCscore	4.677	???
Fsp³	0.519	???
NPscore	-0.238	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.776	???
MDCK Permeability	-1.2e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	78.339%	???
VD	2.205	???
BBB Penetration	--	???
Fu	30.456%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	--	???
CYP3A4 substrate	+++	???
Excretion
CL	1.534	???
T_1/2	0.926	???
Toxicity
hERG Blockers	+++	???
H-HT	+	???
DILI	+	???
AMES Toxicity	---	???
FDAMDD	++	???
Skin Sensitization	--	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.722	???
IGC₅₀	2.06	???
LC₅₀FM	6.19	???
LC₅₀DM	7.02	???
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	1 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	--	???
HIV inhibitor	---	???