Pangu Molecule Optimizer: C27H33N3O8

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.

CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12

Optimized 10

CC1=CC(=O)C2=C(O)[C@]3(O)C(=O)C(C(=O)NCN4CCCC4)=C(O)[C@@H](N(C)C)[C@@H]3CC12

C22H29N3O6

MolWeight

431.21

TPSA

130.41

logP

0.43

QED

0.46

SAscore

4.46

Similarity

0.64

CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=CC(=O)c3c(O)cccc3[C@@H]12

C23H27N3O7

MolWeight

457.18

TPSA

150.64

logP

0.14

QED

0.4

SAscore

4.31

Similarity

0.64

CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)c3c(O)cccc3C(C)(C)C12

C23H31N3O5

MolWeight

429.23

TPSA

113.34

logP

1.24

QED

0.53

SAscore

4.23

Similarity

0.63

CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C](O)C(O)=C2C(=O)c3c(O)cccc3[C@H]21

C23H26N3O7

MolWeight

456.18

TPSA

150.64

logP

0.74

QED

0.42

SAscore

4.12

Similarity

0.61

CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C](O)C(O)=C2C(=O)c3c(O)cccc3[C@@]21C

C24H28N3O7

MolWeight

470.19

TPSA

150.64

logP

1.04

QED

0.41

SAscore

4.27

Similarity

0.6

CN(C)[C@H]1C[C@@]2(C)C(=C(O)[C](O)C(=O)C(C(=O)NCN3CCCC3)=C1O)C(=O)c1c(O)cccc12

C25H30N3O7

MolWeight

484.21

TPSA

150.64

logP

0.92

QED

0.4

SAscore

4.73

Similarity

0.6

CN(C)[C@H]1C[C@](C)(O)c2cccc(O)c2C(=O)C(C(=O)NCN2CCCC2)=C1O

C21H29N3O5

MolWeight

403.21

TPSA

113.34

logP

0.76

QED

0.56

SAscore

3.93

Similarity

0.6

Cc1cccc2c1C=C(O)[C@]1(O)C(=O)C(C(=O)NCN3CCCC3)=C(O)[C@@H](N(C)C)[C@@H]1C2

C24H31N3O5

MolWeight

441.23

TPSA

113.34

logP

1.63

QED

0.52

SAscore

4.29

Similarity

0.58

CC1=CC(=O)C2=C(O)[C@]3(O)C(=O)C(C(=O)NCN4CCCC4)=C(O)[C@@H](N(C)C)[C@@H]3C2=C1

C22H27N3O6

MolWeight

429.19

TPSA

130.41

logP

0.67

QED

0.46

SAscore

4.44

Similarity

0.55

CN(C)c1c(O)c(C(=O)NCN2CCCC2)c(O)c2c1[C@](C)(O)c1cccc(O)c1C2=O

C23H27N3O6

MolWeight

441.19

TPSA

133.57

logP

1.35

QED

0.48

SAscore

3.69

Similarity

0.54

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	527.57	???
Molecular Refractivity (MR)	134.163	???
Volume	460	???
Density	1.147	???
pKa	6.664	???
Check Acid	base	???
nHA	10	???
nHD	6	???
nRot	4	???
nRing	5	???
MaxRing	18	???
nHet	11	???
fChar	0	???
nRig	29	???
Flexibility	0.138	???
Stereo Centers	5	???
TPSA	170.87	???
logS	-3.081	???
logP	0.47	???
Medicinal Chemistry
QED	0.303	???
SAscore	4.583	???
SCscore	4.685	???
Fsp³	0.519	???
NPscore	1.104	???
Lipinski Rule	Rejected	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	3 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.038	???
MDCK Permeability	-4.2e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	+++	???
F_20%	+++	???
F_30%	+	???
Distribution
PPB	71.968%	???
VD	1.159	???
BBB Penetration	++	???
Fu	20.261%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	--	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	--	???
CYP3A4 substrate	++	???
Excretion
CL	1.118	???
T_1/2	0.019	???
Toxicity
hERG Blockers	--	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	--	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.566	???
IGC₅₀	1.314	???
LC₅₀FM	5.265	???
LC₅₀DM	5.767	???
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	6 alert(s)	???
Aquatic Toxicity Rule	2 alert(s)	???
NonBiodegradable Rule	2 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???