TCMPG

TCMPGID45641

BASIC INFORMATION

Ingredient name:

6-methoxycyclohexane-1,2,3,4,5-pentol

Source database:

HERB2.0

Canonical SMILES:

COC1C(C(C(C(C1O)O)O)O)O

Isomeric SMILES:

COC1C(C(C(C(C1O)O)O)O)O

InChI:

InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3

InChIKey:

DSCFFEYYQKSRSV-UHFFFAOYSA-N

IUPAC name:

N-[(2S)-1-[[(3S,7E,9S,12R,16S,19S)-12-[(2S)-butan-2-yl]-16-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]amino]-1-oxopropan-2-yl]benzamide

Molecular formula:

Molecular weight:

194.18

Physicochemical property:

LogS = -0.195, LogD = -1.815, LogP = -2.423

Structure

CROSS REFERENCES

PubChem CID:

230881

CAS ID:

642-38-6

ChEMBL ID:

SymMap ID:

17394

NPASS ID:

NPC245179

TCMID ID:

18289

TCMSP ID:

TM-MC ID:

HIT ID:

TCM-ID ID:

22959

Drug Bank ID:

HERB ID:

HBIN033603

MEDICINAL CHEMISTRY

QED:

0.301

SAscore:

3.442

Fsp³:

1.0

MCE-18:

25.714

NPscore:

1.562

Lipinski Rule:

Accepted

Pfizer Rule:

Accepted

GSK Rule:

Accepted

Golden Triangle:

Rejected

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:

-5.252

MDCK Permeability:

0.000823471

Pgp-inhibitor:

0.001

Pgp-substrate:

0.473

F_20%:

0.119

F_30%:

0.974

HIA:

0.946

Distribution

PPB:

12.69%

BBB Penetration:

0.741

VD:

0.9

Fu:

72.44%

Metabolism

CYP1A2 inhibitor:

0.009

CYP1A2 substrate:

0.039

CYP2C19 inhibitor:

0.004

CYP2C19 substrate:

0.054

CYP2C9 inhibitor:

0.001

CYP2C9 substrate:

0.07

CYP2D6 inhibitor:

0.001

CYP2D6 substrate:

0.117

CYP3A4 inhibitor:

0.003

CYP3A4 substrate:

0.01

Excretion

CL:

1.301

T_1/2:

0.498

Toxicity

hERG Blockers:

0.076

H-HT:

0.041

DILI:

0.056

AMES Toxicity:

0.068

Rat Oral Acute Toxicity:

0.036

FDAMDD:

0.004

Skin Sensitization:

0.034

Carcinogencity:

0.01

Eye Corrosion:

0.003

Eye Irritation:

0.025

Respiratory Toxicity:

0.03

Environmental Toxicity

Bioconcentration Factors:

0.15

IGC₅₀:

1.101

LC₅₀FM:

0.711

LC₅₀DM:

2.202

Tox21 Pathway

NR-AR:

0.26

NR-AR-LBD:

0.008

NR-AhR:

0.006

NR-Aromatase:

0.003

NR-ER:

0.404

NR-ER-LBD:

0.249

NR-PPAR-gamma:

0.003

SR-ARE:

0.022

SR-ATAD5:

0.035

SR-HSE:

0.006

SR-MMP:

0.007

SR-p53:

0.003

Toxicophore Rules

Acute Toxicity Rule:

1 alert(s)

Genotoxic Carcinogenicity Rule:

0 alert(s)

NonGenotoxic Carcinogenicity Rule:

0 alert(s)

Skin Sensitization Rule:

0 alert(s)

NonBiodegradable Rule:

1 alert(s)

SureChEMBL Rule:

0 alert(s)

Related Herbs

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