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

COc1cc(OC)c(=O)[nH]c(=O)c1C(=O)[C@@H](C)C[C@H](C)[C@@H](Cl)CCl

C16H21Cl2NO5

MolWeight

377.08

TPSA

85.46

logP

2.63

QED

0.55

SAscore

3.95

Similarity

0.64

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)C[C@H](C)C(=O)NC2CC2)c(Cl)c1OC

C17H23ClN2O5

MolWeight

370.13

TPSA

97.49

logP

2.28

QED

0.68

SAscore

3.67

Similarity

0.5

COc1c(-c2cccs2)[nH]c(=O)c(C(=O)[C@H](C)C[C@@H](C)C(=O)N(C)CCl)c1O

C19H23ClN2O5S

MolWeight

426.1

TPSA

99.7

logP

3.49

QED

0.38

SAscore

3.93

Similarity

0.45

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

CN[C@H](C[C@H](C)[C@@H](Cl)CN(C)CCCCCl)C(=O)c1c(O)c2c([nH]c1=O)OCC2=O

C20H29Cl2N3O5

MolWeight

461.15

TPSA

111.73

logP

1.81

QED

0.25

SAscore

4.62

Similarity

0.36

C9H14ClNO2

MolWeight

203.07

TPSA

38.33

logP

1.66

QED

0.71

SAscore

4.26

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	312	???
Density	1.174	???
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	---	???