Pangu Molecule Optimizer: C23H31NO6

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/C(C)=C/C=C(\C)C(=O)C1C(=O)C=C([C@H](C)CCC/C=N/C(=O)OC)OC1=O

$CCC/C(C)=C/C=C(\C)C(=O)C1C(=O)C=C([C@H](C)CCC/C=N/C(=O)OC)OC1=O$

Optimized 10

$CCC/C(C)=C/C=C(\C)C(=O)C1C(=O)C=C([C@H](C)CCCNC)OOC1=O$

C21H31NO5

MolWeight

377.22

TPSA

81.7

logP

3.57

QED

0.21

SAscore

4.51

Similarity

0.62

$CCC/C(C)=C/C=C(\C)C(=O)c1c(C)cc([C@H](C)CCC/C=N/C(=O)OC)oc1=O$

C24H33NO5

MolWeight

415.24

TPSA

85.94

logP

5.37

QED

0.16

SAscore

4.0

Similarity

0.62

$CCC/C(C)=C/C=C(\C)C(=O)C1OC([C@H](C)CCC/N=C/C(=O)OC)=CC1=O$

C22H31NO5

MolWeight

389.22

TPSA

82.03

logP

4.02

QED

0.13

SAscore

4.55

Similarity

0.6

$CCC/C(C)=C/C=C(\C)C(=O)C1C=C([C@H](C)CCC(=O)OC)OC1=O$

C20H28O5

MolWeight

348.19

TPSA

69.67

logP

3.88

QED

0.27

SAscore

4.28

Similarity

0.57

$CCC/C(C)=C/C=C(\C)C(=O)C1C=C([C@H](C)CCC/C=N/OC)O1$

C20H31NO3

MolWeight

333.23

TPSA

47.89

logP

4.49

QED

0.18

SAscore

4.48

Similarity

0.57

$CCC/C(C)=C/C=C(\C)C(=O)C1C(=O)C=COC([C@H](C)CCCS(=O)(=O)NCOC)=CC1=O$

C24H35NO7S

MolWeight

481.21

TPSA

115.84

logP

3.17

QED

0.19

SAscore

4.64

Similarity

0.55

$CCC/C(C)=C/C=C(\C)C(=O)C=C(C(=O)O)[C@H](C)CCC/C=N/C(=O)OC$

C21H31NO5

MolWeight

377.22

TPSA

93.03

logP

3.83

QED

0.24

SAscore

4.14

Similarity

0.55

$CCC/C(C)=C/C=C(\C)C(=O)C1=C([C@H](C)CCC/C=N/C=O)O1$

C19H27NO3

MolWeight

317.2

TPSA

59.03

logP

4.29

QED

0.18

SAscore

4.44

Similarity

0.48

$CCC/C(C)=C/C=C(\C)C(=O)C1=CC(=O)C(/C=C/C(=O)OC)OC1$

C19H24O5

MolWeight

332.16

TPSA

69.67

logP

2.57

QED

0.41

SAscore

4.16

Similarity

0.42

$CCC/C(C)=C/C=C(\C)C(=O)c1ccc(C(C)CCCN)o1$

C19H29NO2

MolWeight

303.22

TPSA

56.23

logP

4.81

QED

0.4

SAscore

3.58

Similarity

0.4

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	417.5	???
Molecular Refractivity (MR)	114.013	???
Volume	401	???
Density	1.041	???
pKa	6.222	???
Check Acid	base	???
nHA	6	???
nHD	0	???
nRot	10	???
nRing	1	???
MaxRing	6	???
nHet	7	???
fChar	0	???
nRig	13	???
Flexibility	0.769	???
Stereo Centers	2	???
TPSA	99.1	???
logS	-4.957	???
logP	4.518	???
Medicinal Chemistry
QED	0.129	???
SAscore	4.561	???
SCscore	3.44	???
Fsp³	0.522	???
NPscore	1.078	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	4 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	1 alert(s)	???
Absorption
Caco-2 Permeability	0.255	???
MDCK Permeability	1.1e-05	???
Pgp-inhibitor	+++	???
Pgp-substrate	+++	???
HIA	+++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	71.970%	???
VD	0.394	???
BBB Penetration	---	???
Fu	22.763%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	++	???
CYP2C9 inhibitor	--	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.74	???
T_1/2	0.999	???
Toxicity
hERG Blockers	+	???
H-HT	++	???
DILI	-	???
AMES Toxicity	+++	???
FDAMDD	++	???
Skin Sensitization	+	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.987	???
IGC₅₀	2.194	???
LC₅₀FM	5.853	???
LC₅₀DM	7.174	???
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	5 alert(s)	???
Aquatic Toxicity Rule	1 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	1 alert(s)	???
FAF-Drugs4 Rule	3 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???