Pangu Molecule Optimizer: C26H36O7

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.

CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C

Optimized 10

CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C

C25H34O7

MolWeight

446.23

TPSA

106.97

logP

2.8

QED

0.66

SAscore

4.43

Similarity

0.88

CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[CH]CCC3=CC(=O)CC[C@]3(C)[C@H]21

C22H29O6

MolWeight

389.2

TPSA

86.74

logP

2.37

QED

0.67

SAscore

4.67

Similarity

0.56

CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[CH]CCC3=CC(=O)CC[C@@]321

C20H25O6

MolWeight

361.17

TPSA

86.74

logP

2.11

QED

0.7

SAscore

4.87

Similarity

0.56

CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[CH][C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@H]2C=C1O

C24H31O7

MolWeight

431.21

TPSA

106.97

logP

3.13

QED

0.66

SAscore

4.84

Similarity

0.55

CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCc4cc(C)ccc4[C@H]3CC[C@@]21C

C26H34O5

MolWeight

426.24

TPSA

69.67

logP

4.77

QED

0.64

SAscore

3.96

Similarity

0.54

CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC(=O)N3C[C@@]21C

C18H25NO6

MolWeight

351.17

TPSA

89.98

logP

1.35

QED

0.69

SAscore

4.21

Similarity

0.53

CCC(=O)O[C](CC[C@@H]1CC[C@H]2[C@H]1CCC1=CC(=O)CC[C@@]12C)C(=O)COC(C)=O

C24H33O6

MolWeight

417.23

TPSA

86.74

logP

3.38

QED

0.55

SAscore

4.36

Similarity

0.53

CCC(=O)O[C@]1(C(=O)c2cccs2)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C

C27H34O4S

MolWeight

454.22

TPSA

60.44

logP

5.36

QED

0.4

SAscore

4.37

Similarity

0.53

CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)C(=O)O1

C27H34O8

MolWeight

486.23

TPSA

113.04

logP

3.35

QED

0.54

SAscore

4.69

Similarity

0.51

CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2C=C(C)CC[C@@]21C

C18H26O5

MolWeight

322.18

TPSA

69.67

logP

3.06

QED

0.57

SAscore

4.01

Similarity

0.5

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	460.57	???
Molecular Refractivity (MR)	118.854	???
Volume	427	???
Density	1.079	???
pKa	5.916	???
Check Acid	base	???
nHA	7	???
nHD	1	???
nRot	5	???
nRing	4	???
MaxRing	17	???
nHet	7	???
fChar	0	???
nRig	24	???
Flexibility	0.208	???
Stereo Centers	7	???
TPSA	106.97	???
logS	-4.563	???
logP	3.313	???
Medicinal Chemistry
QED	0.627	???
SAscore	4.47	???
SCscore	3.668	???
Fsp³	0.769	???
NPscore	1.945	???
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	1.085	???
MDCK Permeability	-8.5e-06	???
Pgp-inhibitor	+++	???
Pgp-substrate	++	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	83.580%	???
VD	1.123	???
BBB Penetration	+++	???
Fu	2.921%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	--	???
CYP3A4 substrate	+++	???
Excretion
CL	1.849	???
T_1/2	0.527	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	++	???
Skin Sensitization	---	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.029	???
IGC₅₀	1.26	???
LC₅₀FM	6.587	???
LC₅₀DM	7.307	???
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	5 alert(s)	???
Aquatic Toxicity Rule	1 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???