Pangu Molecule Optimizer: C22H19ClO3

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.

O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21

Optimized 10

O=C1C(=O)C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)=C(O)C(=O)c2ccccc21

C23H19ClO4

MolWeight

394.1

TPSA

71.44

logP

4.91

QED

0.72

SAscore

2.39

Similarity

0.91

C=CC=C1C(=O)C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O

C27H23ClO4

MolWeight

446.13

TPSA

71.44

logP

6.31

QED

0.45

SAscore

2.75

Similarity

0.8

O=C1CCC(=O)c2ccccc2C(=O)C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)=C(O)C1=O

C26H23ClO5

MolWeight

450.12

TPSA

88.51

logP

5.19

QED

0.62

SAscore

3.04

Similarity

0.78

O=C1c2ccccc2C(O)C(=O)C(O)=C1[C@H]1CC[C@H](c2ccc(Cl)cc2)CC1

C23H21ClO4

MolWeight

396.11

TPSA

74.6

logP

4.41

QED

0.75

SAscore

3.0

Similarity

0.78

O=C1c2ccccc2C(=O)C(O)(Cl)C(=O)C(O)=C1[C@H]1CC[C@H](c2ccc(Cl)cc2)CC1

C24H20Cl2O5

MolWeight

458.07

TPSA

91.67

logP

4.87

QED

0.49

SAscore

3.19

Similarity

0.78

O=C1C(O)=C([C@H]2CC[C@H](C(=O)c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21

C23H19ClO4

MolWeight

394.1

TPSA

71.44

logP

5.31

QED

0.72

SAscore

2.34

Similarity

0.76

O=C1C(=O)c2ccccc2C(=O)C([C@H]2CC[C@H](c3ccc(Cl)cc3)CN2)=C1O

C22H18ClNO4

MolWeight

395.09

TPSA

83.47

logP

3.31

QED

0.76

SAscore

3.3

Similarity

0.7

O=C1C(O)=C([C@H]2CC[C@H](c3cccs3)CC2)C(=O)c2ccccc21

C20H18O3S

MolWeight

338.1

TPSA

54.37

logP

4.6

QED

0.85

SAscore

2.49

Similarity

0.68

O=C1c2ccccc2C(=O)C2(CCC(O)CC2)C(=O)C(O)=C1[C@H]1CC[C@H](c2ccc(Cl)cc2)CC1

C29H29ClO5

MolWeight

492.17

TPSA

91.67

logP

5.72

QED

0.5

SAscore

3.29

Similarity

0.68

O=C1c2cccn2C(=O)C(O)=C1[C@H]1CC[C@H](c2ccc(Cl)cc2)CC1

C20H18ClNO3

MolWeight

355.1

TPSA

59.3

logP

4.39

QED

0.84

SAscore

2.64

Similarity

0.67

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	366.84	???
Molecular Refractivity (MR)	100.909	???
Volume	321	???
Density	1.143	???
pKa	5.504	???
Check Acid	base	???
nHA	3	???
nHD	1	???
nRot	2	???
nRing	4	???
MaxRing	10	???
nHet	4	???
fChar	0	???
nRig	25	???
Flexibility	0.08	???
Stereo Centers	0	???
TPSA	54.37	???
logS	-6.161	???
logP	5.505	???
Medicinal Chemistry
QED	0.762	???
SAscore	2.286	???
SCscore	3.057	???
Fsp³	0.273	???
NPscore	0.204	???
Lipinski Rule	Rejected	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	1 alert(s)	???
ALARM NMR Rule	2 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	1 alert(s)	???
Absorption
Caco-2 Permeability	1.31	???
MDCK Permeability	1.4e-05	???
Pgp-inhibitor	+++	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	96.030%	???
VD	2.604	???
BBB Penetration	-	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	--	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	++	???
CYP2C9 substrate	+	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.844	???
T_1/2	0.033	???
Toxicity
hERG Blockers	+++	???
H-HT	-	???
DILI	--	???
AMES Toxicity	---	???
FDAMDD	++	???
Skin Sensitization	--	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	--	???
Environmental Toxicity
Bioconcentration Factors	2.332	???
IGC₅₀	2.216	???
LC₅₀FM	6.609	???
LC₅₀DM	8.25	???
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	2 alert(s)	???
NonGenotoxic Carcinogenicity Rule	2 alert(s)	???
Skin Sensitization Rule	5 alert(s)	???
Aquatic Toxicity Rule	3 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???