Pangu Molecule Optimizer: C19H30O2

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]1CC[C@@H]2O

Optimized 10

C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC2O

C18H28O2

MolWeight

276.21

TPSA

40.46

logP

3.05

QED

0.67

SAscore

4.12

Similarity

0.83

C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](C3CC3)CC[C@H]12

C22H34O

MolWeight

314.26

TPSA

20.23

logP

5.25

QED

0.65

SAscore

4.08

Similarity

0.75

C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C2O

C17H26O2

MolWeight

262.19

TPSA

40.46

logP

3.14

QED

0.66

SAscore

4.34

Similarity

0.72

C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CN

C21H33NO3

MolWeight

347.25

TPSA

72.55

logP

2.93

QED

0.59

SAscore

4.21

Similarity

0.7

C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H](O)[C@]2(O)CC(=O)O

C22H34O5

MolWeight

378.24

TPSA

97.99

logP

2.65

QED

0.55

SAscore

4.51

Similarity

0.68

C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1ccco1

C23H32O2

MolWeight

340.24

TPSA

33.37

logP

5.38

QED

0.67

SAscore

4.2

Similarity

0.68

C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)C1CC1

C23H34O3

MolWeight

358.25

TPSA

46.53

logP

4.25

QED

0.58

SAscore

4.14

Similarity

0.67

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

C19H28O2

MolWeight

288.21

TPSA

37.3

logP

3.52

QED

0.69

SAscore

3.96

Similarity

0.66

C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC[C]1CC[C@H](O)C1

C25H39O3

MolWeight

387.29

TPSA

49.69

logP

4.1

QED

0.68

SAscore

4.72

Similarity

0.65

C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2c1ccccc1

C25H34O

MolWeight

350.26

TPSA

20.23

logP

5.66

QED

0.61

SAscore

3.91

Similarity

0.65

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	290.45	???
Molecular Refractivity (MR)	83.717	???
Volume	290	???
Density	1.002	???
pKa	8.597	???
Check Acid	base	???
nHA	2	???
nHD	2	???
nRot	0	???
nRing	4	???
MaxRing	17	???
nHet	2	???
fChar	0	???
nRig	20	???
Flexibility	0.0	???
Stereo Centers	7	???
TPSA	40.46	???
logS	-3.789	???
logP	3.671	???
Medicinal Chemistry
QED	0.668	???
SAscore	4.041	???
SCscore	1.991	???
Fsp³	0.895	???
NPscore	2.786	???
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	1.197	???
MDCK Permeability	-1.6e-06	???
Pgp-inhibitor	---	???
Pgp-substrate	-	???
HIA	+++	???
F_20%	++	???
F_30%	++	???
Distribution
PPB	75.913%	???
VD	1.462	???
BBB Penetration	+	???
Fu	19.149%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	+	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	-	???
Excretion
CL	1.951	???
T_1/2	0.895	???
Toxicity
hERG Blockers	+	???
H-HT	++	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	++	???
Carcinogencity	++	???
Eye Corrosion	---	???
Eye Irritation	--	???
Environmental Toxicity
Bioconcentration Factors	2.013	???
IGC₅₀	1.384	???
LC₅₀FM	5.442	???
LC₅₀DM	10.37	???
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	0 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???