Pangu Molecule Optimizer: C10H21N2O7P

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.

C[C@H](N)[C@@H](CCCCCC(=O)O)NC(=O)OP(=O)(O)O

Optimized 10

C[C@H](N)[C@@H](CCCCCC(=O)O)NC(=O)OP(=O)(O)OC1CCCC1

C15H29N2O7P

MolWeight

380.17

TPSA

148.18

logP

1.21

QED

0.32

SAscore

3.82

Similarity

0.64

C[C@H](N)[C@@H](CCCCCC(=O)O)NC(=O)O[PH]1(=O)(O)CCO1

C12H25N2O7P

MolWeight

340.14

TPSA

148.18

logP

-0.24

QED

0.36

SAscore

4.58

Similarity

0.62

C[C@H](OC(=O)N[C@H](CCCCCC(=O)O)[C@H](C)N)C1C=CSC1

C16H28N2O4S

MolWeight

344.18

TPSA

101.65

logP

2.3

QED

0.53

SAscore

4.3

Similarity

0.53

C[C@H](N)[C@@H](CCCCCC(=O)O)NC(=O)c1ccc(C(=O)O)o1

C15H22N2O6

MolWeight

326.15

TPSA

142.86

logP

0.47

QED

0.48

SAscore

3.17

Similarity

0.52

CC(C)[C@@H](CCCCCC(=O)O)NC(=O)O[C@H](N)c1coc(=O)s1

C15H24N2O6S

MolWeight

360.14

TPSA

131.86

logP

1.67

QED

0.43

SAscore

3.91

Similarity

0.48

C[C@H](N)[C@@H](CCCCCC(=O)O)NC(=O)[SH]1C=CC=C(S(N)(=O)=O)S1

C14H25N3O5S3

MolWeight

411.1

TPSA

152.58

logP

1.24

QED

0.22

SAscore

4.88

Similarity

0.47

C[C@H](N)[C@@H](CCCCCC(=O)O)NC(=O)c1ncc(C=CC=C=O)o1

C17H23N3O5

MolWeight

349.16

TPSA

135.52

logP

0.57

QED

0.31

SAscore

4.1

Similarity

0.46

C[C@H](N)[C@@H](CCCCCCC(=O)O)NC(=O)C1(c2cccs2)CC1

C18H28N2O3S

MolWeight

352.18

TPSA

92.42

logP

2.52

QED

0.53

SAscore

3.42

Similarity

0.46

C[C@H](N)[C@@H](CCCCCC(=O)O)NC(=O)OC(C)(C)CNC(=O)[C@H]1CCCCO1

C20H37N3O6

MolWeight

415.27

TPSA

139.98

logP

1.72

QED

0.36

SAscore

3.69

Similarity

0.46

C[C@H](N)C(=O)N(CCCCCC(=O)O)C1=CC=C(Br)C1

C14H21BrN2O3

MolWeight

344.07

TPSA

83.63

logP

1.48

QED

0.66

SAscore

3.58

Similarity

0.34

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	312.26	???
Molecular Refractivity (MR)	69.819	???
Volume	275	???
Density	1.135	???
pKa	8.831	???
Check Acid	acid	???
nHA	5	???
nHD	5	???
nRot	9	???
nRing	0	???
MaxRing	0	???
nHet	10	???
fChar	0	???
nRig	3	???
Flexibility	3.0	???
Stereo Centers	2	???
TPSA	159.18	???
logS	-0.947	???
logP	0.556	???
Medicinal Chemistry
QED	0.305	???
SAscore	3.584	???
SCscore	4.121	???
Fsp³	0.8	???
NPscore	0.732	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
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	-0.205	???
MDCK Permeability	-2.0e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	--	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	41.276%	???
VD	0.388	???
BBB Penetration	--	???
Fu	80.071%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	--	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.377	???
T_1/2	0.49	???
Toxicity
hERG Blockers	---	???
H-HT	-	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	++	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.112	???
IGC₅₀	0.976	???
LC₅₀FM	4.582	???
LC₅₀DM	8.123	???
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	0 alert(s)	???
Aquatic Toxicity Rule	1 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???