Pangu Molecule Optimizer: C28H37NO3S

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.

Oc1ccc2c(c1)S[C@H](C1CCCCCC1)[C@H](c1ccc(OCCN3CCCCC3)cc1)O2

Optimized 10

Cc1ccc2c(c1)S[C@H](C1CCCCCC1)[C@H](c1ccc(OCCN3CCCC3=O)cc1)O2

C28H35NO3S

MolWeight

465.66

TPSA

38.77

logP

6.56

QED

0.45

SAscore

3.43

Similarity

0.68

Oc1ccc2c(c1)SC1(CCCCC1)[C@@H](c1ccc(OCCN3CCCCC3)cc1)O2

C26H33NO3S

MolWeight

439.62

TPSA

41.93

logP

6.19

QED

0.6

SAscore

3.67

Similarity

0.67

OCC1CCCCN1CCOc1ccc([C@H]2Cc3ccc(O)cc3C(C3CCCCCC3)O2)cc1

C30H41NO4

MolWeight

479.66

TPSA

62.16

logP

5.94

QED

0.48

SAscore

3.62

Similarity

0.57

c1ccc2c(c1)C(c1ccc(OCCN3CCCCC3)cc1)CCN2C1CCCCS1

C27H36N2OS

MolWeight

436.67

TPSA

15.71

logP

6.14

QED

0.54

SAscore

3.32

Similarity

0.52

CCOc1cc(OCCO)ccc1[C@@H]1Oc2ccccc2S[C@@H]1C1CCCCCC1

C25H32O4S

MolWeight

428.59

TPSA

47.92

logP

6.02

QED

0.55

SAscore

3.39

Similarity

0.49

N#Cc1ccc2c(c1)C(=O)[C@@H](C(=O)Oc1ccc(C3CCCC3)cc1OCCN1CCCCC1)O2

C28H30N2O5

MolWeight

474.56

TPSA

88.86

logP

4.63

QED

0.33

SAscore

3.19

Similarity

0.43

Cc1ccc2c(c1)CC[C@H](N=C(O)c1ccc(F)cc1OCCN1CCCCCCC1)O2

C26H33FN2O3

MolWeight

440.56

TPSA

54.29

logP

5.43

QED

0.48

SAscore

3.24

Similarity

0.43

Cc1ccc2c(c1)SC(C1CCOCC1)C2c1ccc(OCCN2CC[C@@H]2CO)cc1

C26H33NO3S

MolWeight

439.62

TPSA

41.93

logP

4.47

QED

0.69

SAscore

3.81

Similarity

0.42

Cc1ccc2c(c1)O[C@H](C)[C@H](c1ccc(OCCN3CCCCCC3)cc1CO)[C@@H]2O

C26H35NO4

MolWeight

425.57

TPSA

62.16

logP

4.34

QED

0.72

SAscore

3.57

Similarity

0.42

Nc1ccc(OCCC2CCCCCCC2)c(C2CCN(CCOc3ccccc3)CC2)c1

C29H42N2O2

MolWeight

450.67

TPSA

47.72

logP

6.66

QED

0.43

SAscore

2.3

Similarity

0.41

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	467.68	???
Molecular Refractivity (MR)	134.541	???
Volume	441	???
Density	1.06	???
pKa	5.886	???
Check Acid	base	???
nHA	5	???
nHD	1	???
nRot	6	???
nRing	5	???
MaxRing	10	???
nHet	5	???
fChar	0	???
nRig	30	???
Flexibility	0.2	???
Stereo Centers	2	???
TPSA	41.93	???
logS	-6.266	???
logP	6.822	???
Medicinal Chemistry
QED	0.472	???
SAscore	3.375	???
SCscore	4.981	???
Fsp³	0.571	???
NPscore	-0.127	???
Lipinski Rule	Rejected	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	3 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.846	???
MDCK Permeability	1.5e-05	???
Pgp-inhibitor	+++	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	100.000%	???
VD	3.338	???
BBB Penetration	---	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	++	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	++	???
Excretion
CL	1.833	???
T_1/2	0.998	???
Toxicity
hERG Blockers	--	???
H-HT	+	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	--	???
Skin Sensitization	--	???
Carcinogencity	---	???
Eye Corrosion	---	???
Eye Irritation	-	???
Environmental Toxicity
Bioconcentration Factors	2.568	???
IGC₅₀	2.389	???
LC₅₀FM	6.848	???
LC₅₀DM	7.977	???
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	3 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???