Pangu Molecule Optimizer: C19H28O2

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.

C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O

Optimized 10

C19H28O2

MolWeight

288.21

TPSA

37.3

logP

3.3

QED

0.69

SAscore

3.96

Similarity

1.0

C19H28O2

MolWeight

288.21

TPSA

37.3

logP

3.36

QED

0.69

SAscore

3.96

Similarity

1.0

C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC2=O

C18H26O2

MolWeight

274.19

TPSA

37.3

logP

3.29

QED

0.69

SAscore

4.03

Similarity

0.83

C18H26O2

MolWeight

274.19

TPSA

37.3

logP

3.1

QED

0.69

SAscore

4.03

Similarity

0.83

C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]4(C)[C@@H]3O)[C@@H]1CCC2=O

C20H30O3

MolWeight

318.22

TPSA

57.53

logP

2.35

QED

0.67

SAscore

4.4

Similarity

0.78

C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC(=O)NC2=O

C20H29NO3

MolWeight

331.21

TPSA

66.4

logP

2.93

QED

0.53

SAscore

4.1

Similarity

0.77

C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=NC(=O)CO

C21H31NO3

MolWeight

345.23

TPSA

69.89

logP

3.41

QED

0.72

SAscore

4.45

Similarity

0.72

C[C@@]12CC[C@H]1[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1CC2

C18H28O

MolWeight

260.21

TPSA

20.23

logP

4.32

QED

0.64

SAscore

3.98

Similarity

0.71

COC(=O)CC[C@]12CC[C@H](O)CC1=CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12

C22H32O4

MolWeight

360.23

TPSA

63.6

logP

2.88

QED

0.61

SAscore

4.26

Similarity

0.67

C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC(=O)N2CC(=O)CO

C22H33NO4

MolWeight

375.24

TPSA

77.84

logP

2.55

QED

0.74

SAscore

4.52

Similarity

0.63

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	288.43	???
Molecular Refractivity (MR)	82.717	???
Volume	285	???
Density	1.012	???
pKa	8.094	???
Check Acid	base	???
nHA	2	???
nHD	1	???
nRot	0	???
nRing	4	???
MaxRing	17	???
nHet	2	???
fChar	0	???
nRig	21	???
Flexibility	0.0	???
Stereo Centers	6	???
TPSA	37.3	???
logS	-3.901	???
logP	3.879	???
Medicinal Chemistry
QED	0.687	???
SAscore	3.959	???
SCscore	1.648	???
Fsp³	0.842	???
NPscore	2.474	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	1.344	???
MDCK Permeability	1.8e-06	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	79.754%	???
VD	1.656	???
BBB Penetration	+	???
Fu	20.075%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	++	???
Excretion
CL	1.832	???
T_1/2	0.44	???
Toxicity
hERG Blockers	-	???
H-HT	++	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	+	???
Skin Sensitization	++	???
Carcinogencity	++	???
Eye Corrosion	---	???
Eye Irritation	--	???
Environmental Toxicity
Bioconcentration Factors	1.7	???
IGC₅₀	1.342	???
LC₅₀FM	5.319	???
LC₅₀DM	10.255	???
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	0 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	1 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???