Pangu Molecule Optimizer: C34H48Na2O7

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.

CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C.[Na+].[Na+]

Optimized 10

Cc1cc2c([n+](C)c1)C1CN(C[C@@H]3[C@]1(C)CC(=O)[C@@H]1C(C)(C)[C@H](OC(=O)CCC(=O)[O-])CC[C@]13C)C2=O

C29H38N2O6

MolWeight

510.63

TPSA

107.69

logP

1.85

QED

0.45

SAscore

6.03

Similarity

0.4

CC(C)C1=CC(N(C)C)=NC(C(=O)OC2=CC(=O)[C@H]3C(C)(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@]23C)=CN1

C27H36N3O7-

MolWeight

514.6

TPSA

137.43

logP

1.82

QED

0.5

SAscore

5.15

Similarity

0.35

CC(C)(C)OC(=O)[C@]1(OC(=O)O)CC(=O)[C@@H]2[C@@]3(C)CC[C@H](C(=O)OCCC(=O)O)C(C)(C)[C@@H]3CC[C@]21C

C27H40O10

MolWeight

524.61

TPSA

153.5

logP

4.23

QED

0.38

SAscore

4.74

Similarity

0.34

CN[C@@H](C)C(=O)CC[C@@]1(C)[C@@H]([C@@]2(C)CCN(C(=O)C(=O)[O-])C[C@H]2C)C(=O)C=C2CCCCC21C

C27H41N2O5-

MolWeight

473.63

TPSA

106.61

logP

2.28

QED

0.59

SAscore

5.04

Similarity

0.31

CC[C@@]1(C(=O)Oc2cn[nH]c2)CC[C@H]2C(C)(C)C(OC(=O)CN3CC[C@@](C)(C(=O)[O-])C(F)(F)C3C)C[C@@]21O

C26H36F2N3O7-

MolWeight

540.58

TPSA

144.88

logP

1.68

QED

0.49

SAscore

5.52

Similarity

0.3

C[C@H]1C(C(=O)c2ccccc2)CC[C@@]2(C)C1CCN2CC(=O)C1=CC(=O)[C@@H]2C[C@@](C)(C(=O)[O-])C[C@@H](C)[C@]2(C)C1

C33H42NO5-

MolWeight

532.7

TPSA

94.58

logP

4.27

QED

0.51

SAscore

5.33

Similarity

0.3

C[C@@H]1CCCC[C@@H]1C(=O)O[C@@H]1C[C@H]2C(=O)C[C@H](C(=O)CCC3(C)CC3)C[C@]2(C)[C@@]1(C)C=O

C27H40O5

MolWeight

444.61

TPSA

77.51

logP

5.08

QED

0.4

SAscore

4.99

Similarity

0.3

C=C[C@@]1(C)CCN(C(=O)CCC(=O)OC)C[C@@H]1C(=O)C1=C[C@@]2(C)CCC(=O)[C@](C)(C(=O)[O-])C[C@@H]2[C@@H]1C

C28H38NO7-

MolWeight

500.61

TPSA

120.88

logP

2.26

QED

0.3

SAscore

5.19

Similarity

0.29

CC(F)(F)C(=O)N[C@@H]1NCC([C]2CCC(=O)[C@H]3[C@@]2(C)CC[C@@H](OC(=O)CCC(=O)O)[C@@]3(C)[O-])CN1O

C23H33F2N3O8-

MolWeight

517.53

TPSA

168.33

logP

0.2

QED

0.34

SAscore

5.38

Similarity

0.28

COc1c[nH]c(C(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)CC[C@@H](OC(CC(=O)O)C(=O)[O-])C[C@H]34)C2)c1

C26H36NO8-

MolWeight

490.57

TPSA

137.98

logP

2.93

QED

0.53

SAscore

4.95

Similarity

0.27

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	614.73	???
Molecular Refractivity (MR)	148.557	???
Volume	539	???
Density	1.141	???
pKa	5.242	???
Check Acid	acid	???
nHA	7	???
nHD	0	???
nRot	5	???
nRing	5	???
MaxRing	22	???
nHet	9	???
fChar	0	???
nRig	30	???
Flexibility	0.167	???
Stereo Centers	9	???
TPSA	123.63	???
logS	-2.777	???
logP	-1.833	???
Medicinal Chemistry
QED	0.264	???
SAscore	5.51	???
SCscore	3.581	???
Fsp³	0.824	???
NPscore	2.34	???
Lipinski Rule	Rejected	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	-0.086	???
MDCK Permeability	-3.8e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	---	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	61.565%	???
VD	0.372	???
BBB Penetration	---	???
Fu	34.208%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	--	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	--	???
Excretion
CL	1.695	???
T_1/2	0.023	???
Toxicity
hERG Blockers	---	???
H-HT	--	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	-	???
Skin Sensitization	---	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.017	???
IGC₅₀	1.39	???
LC₅₀FM	5.114	???
LC₅₀DM	4.782	???
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	3 alert(s)	???
Aquatic Toxicity Rule	1 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	---	???