Pangu Molecule Optimizer: C27H35N6O8P

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(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1

Optimized 10

CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccncn2)[C@@H]1O)Oc1ccccc1

C24H31N4O7P

MolWeight

518.19

TPSA

152.89

logP

3.18

QED

0.3

SAscore

4.58

Similarity

0.69

CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(C=CC=CC(N)=NO)[C@@H]1OC)Oc1ccccc1

C26H37N4O8P

MolWeight

564.23

TPSA

174.72

logP

3.71

QED

0.05

SAscore

4.98

Similarity

0.51

CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1OC(C#N)=Nc2c(N)cnn2[C@@H]1O)c1ccccc1

C23H31N6O6P

MolWeight

518.2

TPSA

174.08

logP

2.32

QED

0.3

SAscore

4.91

Similarity

0.5

CCC(CC)COC(=O)[C@H](C)N[P@](=O)(Oc1ccc2c(N)ncnc2c1C#N)c1ccccc1

C24H28N5O4P

MolWeight

481.19

TPSA

140.22

logP

3.64

QED

0.33

SAscore

3.96

Similarity

0.48

CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1OC(C#N)C=Cc2ncnn21)c1ccccc1

C23H30N5O5P

MolWeight

487.2

TPSA

128.36

logP

3.0

QED

0.38

SAscore

4.95

Similarity

0.48

CCC(CC)COC(=O)[C@@H](C)N[Si](C)(C#N)c1ccc2c(N)ncnn12

C17H26N6O2Si

MolWeight

374.19

TPSA

118.33

logP

0.47

QED

0.52

SAscore

4.35

Similarity

0.44

CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[CH]OC(C#N)=Nc1ccnn1N)c1ccccc1

C22H30N6O5P

MolWeight

489.2

TPSA

153.85

logP

2.28

QED

0.11

SAscore

4.75

Similarity

0.42

CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC=CC=C1Cn2ncnc2N=C1N)c1ccccc1

C23H31N6O4P

MolWeight

486.21

TPSA

133.72

logP

2.98

QED

0.28

SAscore

4.58

Similarity

0.41

CCC(CC)COC(=O)[C@@H](C)N(c1ccccc1)c1ccc2c(C#N)nc(N)nn12

C22H26N6O2

MolWeight

406.21

TPSA

109.54

logP

3.89

QED

0.57

SAscore

3.65

Similarity

0.41

CCC(CC)COC(=O)[C@@H](C)NS(=O)(=O)COc1ccccnc(N)c(C#N)cc1

C20H28N4O5S

MolWeight

436.18

TPSA

144.4

logP

2.73

QED

0.53

SAscore

3.72

Similarity

0.4

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	602.59	???
Molecular Refractivity (MR)	149.834	???
Volume	523	???
Density	1.152	???
pKa	4.183	???
Check Acid	base	???
nHA	13	???
nHD	4	???
nRot	13	???
nRing	4	???
MaxRing	9	???
nHet	15	???
fChar	0	???
nRig	24	???
Flexibility	0.542	???
Stereo Centers	6	???
TPSA	203.55	???
logS	-3.793	???
logP	2.312	???
Medicinal Chemistry
QED	0.164	???
SAscore	4.815	???
SCscore	4.676	???
Fsp³	0.481	???
NPscore	0.087	???
Lipinski Rule	Rejected	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	2 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.037	???
MDCK Permeability	-2.2e-05	???
Pgp-inhibitor	+++	???
Pgp-substrate	--	???
HIA	++	???
F_20%	--	???
F_30%	--	???
Distribution
PPB	85.107%	???
VD	0.502	???
BBB Penetration	---	???
Fu	30.648%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	+	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	+++	???
CYP3A4 substrate	-	???
Excretion
CL	2.06	???
T_1/2	0.794	???
Toxicity
hERG Blockers	+++	???
H-HT	-	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	++	???
Skin Sensitization	---	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.283	???
IGC₅₀	1.276	???
LC₅₀FM	5.388	???
LC₅₀DM	5.581	???
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	5 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	2 alert(s)	???
Aquatic Toxicity Rule	0 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	---	???