Pangu Molecule Optimizer: C19H30O3

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]([C@@H]1CC[C@@H]2O)[C@@H](O)C=C1C[C@@H](O)CC[C@@]13C

Optimized 10

C19H30O3

MolWeight

306.22

TPSA

60.69

logP

1.47

QED

0.6

SAscore

4.34

Similarity

1.0

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](O)C=C1C[C@@H](O)CC[C@@]1(C)[C@@H]3O

C20H32O4

MolWeight

336.23

TPSA

80.92

logP

0.56

QED

0.51

SAscore

4.74

Similarity

0.79

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

C23H34O5

MolWeight

390.24

TPSA

97.99

logP

1.74

QED

0.43

SAscore

4.75

Similarity

0.75

C[C@]12CC[C@@H]3[CH]CC[C@]4(C)CC[C@H](O)CC4=C[C@H](O)[C@H]3[C@@H]1CC[C@@H]2O

C22H35O3

MolWeight

347.26

TPSA

60.69

logP

2.61

QED

0.59

SAscore

5.41

Similarity

0.68

C[C@]12C=C[CH][C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3[C@@H](O)C=C1C[C@@H](O)CC2

C22H33O3

MolWeight

345.24

TPSA

60.69

logP

2.29

QED

0.59

SAscore

5.47

Similarity

0.68

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

C25H38O4

MolWeight

402.28

TPSA

69.92

logP

3.77

QED

0.63

SAscore

5.13

Similarity

0.65

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](O)C=C1C[C@@H](O)CC[C@]13c1ccccc1

C24H32O3

MolWeight

368.24

TPSA

60.69

logP

2.56

QED

0.66

SAscore

4.41

Similarity

0.64

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](O)C=C1C[C@H](O)CC[C@@]13c1ccc(O)cc1

C24H32O4

MolWeight

384.23

TPSA

80.92

logP

2.25

QED

0.56

SAscore

4.52

Similarity

0.63

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](O)C=C1C[C@H](O)CC[C@@]13CO[C@H]1C=C[C@H](O)C1

C24H36O5

MolWeight

404.26

TPSA

90.15

logP

1.88

QED

0.54

SAscore

5.14

Similarity

0.61

CCC1=CC[C@@H]2[C@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C

C21H32O2

MolWeight

316.24

TPSA

40.46

logP

3.73

QED

0.71

SAscore

4.55

Similarity

0.6

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	306.45	???
Molecular Refractivity (MR)	85.106	???
Volume	299	???
Density	1.025	???
pKa	7.649	???
Check Acid	base	???
nHA	3	???
nHD	3	???
nRot	0	???
nRing	4	???
MaxRing	17	???
nHet	3	???
fChar	0	???
nRig	20	???
Flexibility	0.0	???
Stereo Centers	8	???
TPSA	60.69	???
logS	-3.218	???
logP	2.642	???
Medicinal Chemistry
QED	0.603	???
SAscore	4.335	???
SCscore	2.764	???
Fsp³	0.895	???
NPscore	3.025	???
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	0.954	???
MDCK Permeability	-4.5e-06	???
Pgp-inhibitor	---	???
Pgp-substrate	--	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	82.468%	???
VD	0.839	???
BBB Penetration	+	???
Fu	40.535%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	-	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	-	???
Excretion
CL	0.989	???
T_1/2	0.83	???
Toxicity
hERG Blockers	-	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	+	???
Skin Sensitization	++	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	--	???
Environmental Toxicity
Bioconcentration Factors	1.147	???
IGC₅₀	1.494	???
LC₅₀FM	5.29	???
LC₅₀DM	9.947	???
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	---	???