Pangu Molecule Optimizer: C22H23ClN2O8

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(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12

Optimized 10

CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)C12

C20H19ClN2O7

MolWeight

434.09

TPSA

161.39

logP

-0.31

QED

0.42

SAscore

4.62

Similarity

0.69

CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=Cc3c(O)ccc(Cl)c3[C@@](C)(O)[C@@H]12

C19H21ClN2O7

MolWeight

424.1

TPSA

164.55

logP

-0.33

QED

0.37

SAscore

4.67

Similarity

0.61

CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)C1=C32

C21H19ClN2O8

MolWeight

462.08

TPSA

181.62

logP

-0.39

QED

0.33

SAscore

4.7

Similarity

0.59

CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)C3=C12

C21H19ClN2O8

MolWeight

462.08

TPSA

181.62

logP

-0.38

QED

0.33

SAscore

4.7

Similarity

0.59

CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)c3c(O)ccc(Cl)c3C(C)(C)C12

C18H21ClN2O5

MolWeight

380.11

TPSA

124.09

logP

0.21

QED

0.57

SAscore

4.27

Similarity

0.56

CN(C)C1=C(O)C(C(N)=O)=C2C(=O)c3c(O)ccc(Cl)c3[C@@](C)(O)C21

C17H17ClN2O5

MolWeight

364.08

TPSA

124.09

logP

0.19

QED

0.62

SAscore

4.09

Similarity

0.56

CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)c3c(O)ccc(Cl)c3C12

C15H15ClN2O5

MolWeight

338.07

TPSA

124.09

logP

-0.37

QED

0.57

SAscore

4.12

Similarity

0.54

CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C](O)C(O)=C2C(=O)c3c(O)ccc(Cl)c3[C@@]21C

C19H18ClN2O7

MolWeight

421.08

TPSA

161.39

logP

-0.04

QED

0.44

SAscore

4.35

Similarity

0.53

CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=Cc3c(O)ccc(Cl)c3C12

C17H17ClN2O6

MolWeight

380.08

TPSA

144.32

logP

-0.31

QED

0.47

SAscore

4.37

Similarity

0.52

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

C18H16ClN2O6

MolWeight

391.07

TPSA

141.16

logP

0.2

QED

0.55

SAscore

4.03

Similarity

0.48

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	478.89	???
Molecular Refractivity (MR)	114.551	???
Volume	389	???
Density	1.231	???
pKa	5.768	???
Check Acid	base	???
nHA	9	???
nHD	6	???
nRot	2	???
nRing	4	???
MaxRing	18	???
nHet	11	???
fChar	0	???
nRig	24	???
Flexibility	0.083	???
Stereo Centers	5	???
TPSA	181.62	???
logS	-3.009	???
logP	0.439	???
Medicinal Chemistry
QED	0.328	???
SAscore	4.578	???
SCscore	3.31	???
Fsp³	0.409	???
NPscore	1.385	???
Lipinski Rule	Rejected	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	3 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.023	???
MDCK Permeability	-5.4e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	70.885%	???
VD	1.974	???
BBB Penetration	+	???
Fu	13.293%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	--	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	--	???
CYP3A4 substrate	+++	???
Excretion
CL	0.776	???
T_1/2	0.235	???
Toxicity
hERG Blockers	--	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	--	???
FDAMDD	---	???
Skin Sensitization	--	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.647	???
IGC₅₀	1.607	???
LC₅₀FM	5.28	???
LC₅₀DM	6.546	???
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	4 alert(s)	???
Aquatic Toxicity Rule	3 alert(s)	???
NonBiodegradable Rule	3 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???