Pangu Molecule Optimizer: C15H21Cl2NO5

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.

COc1[nH]c(=O)c(C(=O)[C@@H](C)C[C@H](C)[C@@H](Cl)CCl)c(O)c1OC

Optimized 10

COc1[nH]c(=O)c(C(=O)[C@@H](C)C[C@H](C)[C@@H](Cl)CO)c(O)c1OC

C15H22ClNO6

MolWeight

347.11

TPSA

108.85

logP

1.48

QED

0.49

SAscore

4.24

Similarity

0.85

COc1[nH]c(=O)c(C(=O)[C@@H](C)C[C@H](C)[C@@H](Cl)C(Cl)CCl)c(O)c1-c1ccco1

C19H22Cl3NO5

MolWeight

449.06

TPSA

92.53

logP

4.26

QED

0.43

SAscore

4.56

Similarity

0.57

COc1nc(O)c(C(=O)[C@H](C)C[C@@H](Cl)[C@@H](C)CCl)c(=O)[nH]1

C13H18Cl2N2O4

MolWeight

336.06

TPSA

92.28

logP

2.13

QED

0.59

SAscore

4.4

Similarity

0.55

COc1csc([C@H](C)[C@@H](C)C[C@H](C)C(=O)c2c(O)c(Br)c(OC)[nH]c2=O)c1Cl

C19H23BrClNO5S

MolWeight

491.02

TPSA

88.62

logP

4.74

QED

0.49

SAscore

4.44

Similarity

0.52

COc1[nH]c(=O)c(C(=O)[C@@H](C)Cc2ccc(Cl)cc2C)c(O)c1OCCl

C18H19Cl2NO5

MolWeight

399.06

TPSA

88.62

logP

3.66

QED

0.55

SAscore

3.49

Similarity

0.48

COc1[nH]c(=O)c(C(=O)[C@@H](C)C[C@H](C)C(=O)OCl)c(O)c1-c1ccccc1

C19H20ClNO6

MolWeight

393.1

TPSA

105.69

logP

3.6

QED

0.7

SAscore

3.73

Similarity

0.43

COC1NC(=O)C(C(=O)[C@@H](C)C[C@H](C)[C@@H](Cl)CN(C)C)=C(O)C1(OC)OC

C18H31ClN2O6

MolWeight

406.19

TPSA

97.33

logP

1.73

QED

0.32

SAscore

4.88

Similarity

0.38

CC1=C(C(=O)[C@@H](C)C[C@H](C)Cl)C(=O)NCOC=C1OCl

C13H17Cl2NO4

MolWeight

321.05

TPSA

64.63

logP

1.78

QED

0.62

SAscore

4.82

Similarity

0.3

C9H8ClNO4

MolWeight

229.01

TPSA

75.63

logP

0.1

QED

0.68

SAscore

4.55

Similarity

0.21

C10H16ClNO4

MolWeight

249.08

TPSA

75.63

logP

0.54

QED

0.22

SAscore

3.88

Similarity

0.2

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	366.24	???
Molecular Refractivity (MR)	89.468	???
Volume	309	???
Density	1.185	???
pKa	5.902	???
Check Acid	base	???
nHA	5	???
nHD	2	???
nRot	8	???
nRing	1	???
MaxRing	6	???
nHet	8	???
fChar	0	???
nRig	8	???
Flexibility	1.0	???
Stereo Centers	3	???
TPSA	88.62	???
logS	-3.729	???
logP	2.789	???
Medicinal Chemistry
QED	0.546	???
SAscore	4.263	???
SCscore	3.803	???
Fsp³	0.6	???
NPscore	0.733	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	3 alert(s)	???
BMS Rule	2 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.588	???
MDCK Permeability	-1.3e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	93.922%	???
VD	0.595	???
BBB Penetration	-	???
Fu	2.808%	???
Metabolism
CYP1A2 inhibitor	+	???
CYP1A2 substrate	++	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	+++	???
CYP3A4 inhibitor	--	???
CYP3A4 substrate	---	???
Excretion
CL	0.731	???
T_1/2	0.963	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	---	???
AMES Toxicity	+++	???
FDAMDD	--	???
Skin Sensitization	-	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.758	???
IGC₅₀	2.253	???
LC₅₀FM	5.943	???
LC₅₀DM	8.863	???
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	4 alert(s)	???
NonGenotoxic Carcinogenicity Rule	1 alert(s)	???
Skin Sensitization Rule	2 alert(s)	???
Aquatic Toxicity Rule	1 alert(s)	???
NonBiodegradable Rule	3 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???