Pangu Molecule Optimizer: C12H18BN3O3

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.

NC(N)=NCCc1ccc(B2OC[C@@H](CO)O2)cc1

Optimized 10

C14H22BN3O3

MolWeight

291.18

TPSA

103.09

logP

-0.38

QED

0.37

SAscore

3.89

Similarity

0.7

NC(N)=NCCc1ccc(B2OC[C@@H](Cc3ccccc3)O2)cc1

C18H22BN3O2

MolWeight

323.18

TPSA

82.86

logP

1.45

QED

0.47

SAscore

3.24

Similarity

0.65

NC(N)=NCCc1ccc(B2OCC(C3CC[C@@H](CO)O3)CO2)cc1

C17H26BN3O4

MolWeight

347.2

TPSA

112.32

logP

0.22

QED

0.36

SAscore

4.01

Similarity

0.64

C11H16BN3O2

MolWeight

233.13

TPSA

82.86

logP

-0.3

QED

0.41

SAscore

3.0

Similarity

0.63

NC(N)=NCCc1ccc(-c2ccc(B3OC[C@@H](CO)OO3)cc2)cc1

C18H22BN3O4

MolWeight

355.17

TPSA

112.32

logP

0.64

QED

0.3

SAscore

3.56

Similarity

0.63

NC(N)=NCCc1ccc(B2OC[C@@H](CO)N(CCO)CO2)cc1

C15H25BN4O4

MolWeight

336.2

TPSA

126.56

logP

-0.89

QED

0.25

SAscore

3.84

Similarity

0.63

NC(N)=NCCc1ccc(B2C=C(Cl)[C@H](CO)CO2)cc1

C14H19BClN3O2

MolWeight

307.13

TPSA

93.86

logP

0.42

QED

0.41

SAscore

4.07

Similarity

0.61

C13H19N3O3

MolWeight

265.14

TPSA

103.09

logP

0.01

QED

0.51

SAscore

3.19

Similarity

0.61

N#CCCc1ccc(-c2cc(B3OC[C@@H](CO)O3)ccc2CCN=C(N)N)cc1

C21H25BN4O3

MolWeight

392.2

TPSA

126.88

logP

0.75

QED

0.35

SAscore

3.64

Similarity

0.59

NC(N)=NCCc1ccc(Oc2ccc(B3OC[C@@H](CO)C(O)O3)cc2)cc1

C19H24BN3O5

MolWeight

385.18

TPSA

132.55

logP

0.55

QED

0.3

SAscore

3.72

Similarity

0.58

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	263.11	???
Molecular Refractivity (MR)	74.122	???
Volume	246	???
Density	1.07	???
pKa	9.946	???
Check Acid	base	???
nHA	4	???
nHD	3	???
nRot	5	???
nRing	2	???
MaxRing	6	???
nHet	7	???
fChar	0	???
nRig	12	???
Flexibility	0.417	???
Stereo Centers	1	???
TPSA	103.09	???
logS	-1.226	???
logP	-1.395	???
Medicinal Chemistry
QED	0.344	???
SAscore	3.575	???
SCscore	3.026	???
Fsp³	0.417	???
NPscore	0.753	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	-0.275	???
MDCK Permeability	-4.3e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	++	???
HIA	++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	32.262%	???
VD	1.788	???
BBB Penetration	--	???
Fu	95.428%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	-	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.521	???
T_1/2	0.003	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	---	???
AMES Toxicity	+++	???
FDAMDD	+++	???
Skin Sensitization	++	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.386	???
IGC₅₀	0.003	???
LC₅₀FM	3.771	???
LC₅₀DM	8.812	???
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	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	--	???
HIV inhibitor	---	???