Pangu Molecule Optimizer: C19H28O5S

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](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CCC2=O

Optimized 10

C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)C1CCC(=O)N2

C19H29NO5S

MolWeight

383.18

TPSA

92.7

logP

2.93

QED

0.56

SAscore

4.39

Similarity

0.78

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

C19H26O7S

MolWeight

398.14

TPSA

117.97

logP

2.64

QED

0.55

SAscore

4.48

Similarity

0.77

C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1C2=O

C17H24O5S

MolWeight

340.13

TPSA

80.67

logP

3.2

QED

0.62

SAscore

4.39

Similarity

0.76

C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C3CC3)[C@@H]1CCC2=O

C21H30O5S

MolWeight

394.18

TPSA

80.67

logP

3.89

QED

0.58

SAscore

4.49

Similarity

0.76

C[C@]12CC[C@H](OS(=O)(=O)O)CC1=CC[C@@H]1[C@H](CC[C@]3(C)C(=O)CC[C@@H]13)C2=O

C20H28O6S

MolWeight

396.16

TPSA

97.74

logP

2.97

QED

0.57

SAscore

4.52

Similarity

0.74

CCc1ccccc1[C@]12CC[C@H](OS(=O)(=O)O)CC1=CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12

C26H34O5S

MolWeight

458.21

TPSA

80.67

logP

4.85

QED

0.5

SAscore

4.4

Similarity

0.66

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

C19H26O5S

MolWeight

366.15

TPSA

80.67

logP

3.64

QED

0.75

SAscore

4.32

Similarity

0.62

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

C20H29NO6S

MolWeight

411.17

TPSA

109.77

logP

2.43

QED

0.55

SAscore

4.73

Similarity

0.62

CCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC(=O)[C@@]4(C)CC[C@@H]32)C1

C20H30O2

MolWeight

302.22

TPSA

26.3

logP

3.4

QED

0.7

SAscore

4.07

Similarity

0.62

C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C(N)=O)[C@@H]1CCC(=O)C2

C20H29NO6S

MolWeight

411.17

TPSA

123.76

logP

2.09

QED

0.54

SAscore

4.66

Similarity

0.6

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	368.5	???
Molecular Refractivity (MR)	93.132	???
Volume	329	???
Density	1.12	???
pKa	6.424	???
Check Acid	acid	???
nHA	4	???
nHD	1	???
nRot	2	???
nRing	4	???
MaxRing	17	???
nHet	6	???
fChar	0	???
nRig	23	???
Flexibility	0.087	???
Stereo Centers	6	???
TPSA	80.67	???
logS	-3.767	???
logP	3.706	???
Medicinal Chemistry
QED	0.594	???
SAscore	4.154	???
SCscore	2.014	???
Fsp³	0.842	???
NPscore	2.309	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.868	???
MDCK Permeability	-1.7e-05	???
Pgp-inhibitor	++	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	98.758%	???
VD	0.739	???
BBB Penetration	--	???
Fu	12.101%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	++	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.952	???
T_1/2	0.81	???
Toxicity
hERG Blockers	-	???
H-HT	-	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	-	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	--	???
Environmental Toxicity
Bioconcentration Factors	1.165	???
IGC₅₀	1.551	???
LC₅₀FM	6.248	???
LC₅₀DM	9.09	???
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	1 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???