Pangu Molecule Optimizer: C25H40N7O19P3S

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.

CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O

Optimized 10

CC(C)(COC(=O)CCP(=O)(O)O)[C@@H](O)C(=O)NCCSc1ccc(N)cn1

C16H26N3O7PS

MolWeight

435.12

TPSA

172.07

logP

-0.05

QED

0.14

SAscore

3.5

Similarity

0.29

CC(C)(COC(=O)[C@H]1CCC(=O)N1)[C@@H](O)C(=O)NCCSc1ncc(SP(=O)(O)O)o1

C16H24N3O9PS2

MolWeight

497.07

TPSA

188.29

logP

0.34

QED

0.12

SAscore

4.27

Similarity

0.26

CC(C)(COC(=O)CCNCCC(=O)O)[C@@H](O)C(N)=O

C12H22N2O6

MolWeight

290.15

TPSA

138.95

logP

-1.01

QED

0.29

SAscore

3.1

Similarity

0.23

Nc1ncnc2c1sc(=O)n2CCOP(=O)(O)OC[C@@H](O)C(=O)CCC(F)(F)F

C13H16F3N4O7PS

MolWeight

460.04

TPSA

166.86

logP

0.73

QED

0.43

SAscore

4.13

Similarity

0.22

CC(C)(COC(=O)CCP(=O)(O)O)NC(=O)CCn1cncc1N

C13H23N4O6P

MolWeight

362.14

TPSA

156.77

logP

-0.2

QED

0.35

SAscore

3.16

Similarity

0.21

CC(C)(COC(=O)CCP(=O)(O)O)SCCNC(=O)c1ccc(-n2cnccc2=O)cc1

C20H26N3O7PS

MolWeight

483.12

TPSA

147.82

logP

1.09

QED

0.25

SAscore

3.06

Similarity

0.21

CC(C)(COC(=O)[C@H]1CCC(=O)N1)[C@@H](O)C(=O)NCCSc1ccccc1Cl

C19H25ClN2O5S

MolWeight

428.12

TPSA

104.73

logP

1.81

QED

0.31

SAscore

3.43

Similarity

0.21

CC(C)(CCNC(=O)[C@H]1CCCC[C@@H]1O)[C@@H](O)C(=O)NCc1ccc(N)cn1

C20H32N4O4

MolWeight

392.24

TPSA

137.57

logP

0.09

QED

0.44

SAscore

3.7

Similarity

0.21

CC(C)(COC(=O)[C@H]1CCC(=O)N1)[C@@H](O)C(=O)NCCSc1nnc(C(F)(F)F)s1

C16H21F3N4O5S2

MolWeight

470.09

TPSA

130.51

logP

1.28

QED

0.28

SAscore

3.81

Similarity

0.21

CC(C)(C)OC(=O)NCCC(C)(C)[C@@H](O)C(=O)NCC1Sc2ncc(Cl)cc21

C19H28ClN3O4S

MolWeight

429.15

TPSA

100.55

logP

3.25

QED

0.61

SAscore

3.9

Similarity

0.19

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	867.61	???
Molecular Refractivity (MR)	183.968	???
Volume	688	???
Density	1.261	???
pKa	5.23	???
Check Acid	acid	???
nHA	20	???
nHD	10	???
nRot	22	???
nRing	3	???
MaxRing	9	???
nHet	30	???
fChar	0	???
nRig	22	???
Flexibility	1.0	???
Stereo Centers	7	???
TPSA	400.93	???
logS	-2.455	???
logP	-1.47	???
Medicinal Chemistry
QED	0.048	???
SAscore	5.196	???
SCscore	2.85	???
Fsp³	0.64	???
NPscore	0.517	???
Lipinski Rule	Rejected	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	2 alert(s)	???
Chelator Rule	1 alert(s)	???
Absorption
Caco-2 Permeability	-0.469	???
MDCK Permeability	-2.3e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	---	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	48.359%	???
VD	0.293	???
BBB Penetration	---	???
Fu	17.621%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	++	???
CYP3A4 substrate	---	???
Excretion
CL	1.898	???
T_1/2	0.481	???
Toxicity
hERG Blockers	+++	???
H-HT	-	???
DILI	--	???
AMES Toxicity	---	???
FDAMDD	+	???
Skin Sensitization	--	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	-0.731	???
IGC₅₀	1.603	???
LC₅₀FM	5.032	???
LC₅₀DM	3.62	???
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	5 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	2 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	3 alert(s)	???
FAF-Drugs4 Rule	3 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	+++	???
HIV inhibitor	---	???