TCMPG

TCMPGID40082

BASIC INFORMATION

Ingredient name:

(+)-maackiain

Source database:

HERB2.0,TCM2COVID,TCMID,TCMIO,TCMSID,TCMSP

Canonical SMILES:

Isomeric SMILES:

c12c(OCO1)cc1c(c2)[C@@H]2[C@H](O1)c1c(OC2)cc(cc1)O

InChI:

InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m1/s1

InChIKey:

HUKSJTUUSUGIDC-BDJLRTHQSA-N

IUPAC name:

Molecular formula:

Molecular weight:

284.26

Physicochemical property:

LogS = -4.243, LogD = 3.121, LogP = 3.084

Structure

CROSS REFERENCES

PubChem CID:

161298

CAS ID:

19908-48-6

ChEMBL ID:

SymMap ID:

5687

NPASS ID:

TCMID ID:

TCMSP ID:

MOL003648

TM-MC ID:

HIT ID:

TCM-ID ID:

Drug Bank ID:

HERB ID:

HBIN030133

MEDICINAL CHEMISTRY

QED:

0.806

SAscore:

3.363

Fsp³:

0.25

MCE-18:

81.6

NPscore:

2.062

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)

ADMET PROPERTIES

Absorption

Caco-2 Permeability:

-4.879

MDCK Permeability:

4.818309753318317e-05

Pgp-inhibitor:

0.015

Pgp-substrate:

0.002

F_20%:

0.002

F_30%:

0.008

HIA:

0.003

Distribution

PPB:

96.77581024169922%

BBB Penetration:

0.116

VD:

1.095

Fu:

4.001076698303223%

Metabolism

CYP1A2 inhibitor:

0.96

CYP1A2 substrate:

0.659

CYP2C19 inhibitor:

0.97

CYP2C19 substrate:

0.501

CYP2C9 inhibitor:

0.85

CYP2C9 substrate:

0.928

CYP2D6 inhibitor:

0.96

CYP2D6 substrate:

0.911

CYP3A4 inhibitor:

0.934

CYP3A4 substrate:

0.309

Excretion

CL:

18.676

T_1/2:

0.234

Toxicity

hERG Blockers:

0.064

H-HT:

0.258

DILI:

0.886

AMES Toxicity:

0.888

Rat Oral Acute Toxicity:

0.233

FDAMDD:

0.551

Skin Sensitization:

0.861

Carcinogencity:

0.875

Eye Corrosion:

0.004

Eye Irritation:

0.722

Respiratory Toxicity:

0.68

Environmental Toxicity

Bioconcentration Factors:

2.005

IGC₅₀:

4.949

LC₅₀FM:

7.121

LC₅₀DM:

7.005

Tox21 Pathway

NR-AR:

0.619

NR-AR-LBD:

0.66

NR-AhR:

0.946

NR-Aromatase:

0.319

NR-ER:

0.924

NR-ER-LBD:

0.955

NR-PPAR-gamma:

0.008

SR-ARE:

0.889

SR-ATAD5:

0.94

SR-HSE:

0.563

SR-MMP:

0.954

SR-p53:

0.942

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)

NonBiodegradable Rule:

0 alert(s)

SureChEMBL Rule:

0 alert(s)

Related Herbs

Dev Tool