CAS 13040-46-5 paulownin molecular structure

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CAS RN: 13040-46-5

paulownin

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Product code: starshine_CAS13040-46-5
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13040-46-5 / 3,6-bis(1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol

Standard CAS: 13040-46-5 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

13040-46-5

Multi CAS

Molecular Formula

C20H18O7

Molecular Weight

370.400000

Exact Mass

370.105253

SMILES

C1C2C(OCC2(C(O1)C3=CC4=C(C=C3)OCO4)O)C5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C20H18O7/c21-20-8-23-18(11-1-3-14-16(5-11)26-9-24-14)13(20)7-22-19(20)12-2-4-15-17(6-12)27-10-25-15/h1-6,13,18-19,21H,7-10H2/t13-,18-,19-,20-/m1/s1

InChIKey

CAQZFLPWHBKTTR-WNISUXOKSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.4

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

90.96

TPSA

75.61

LogP / Solubility

WLOGP

2.33

MLOGP

2.07

XLogP3

1.6

Consensus LogP

Log S (ESOL)

-3.8

Class (ESOL)

Poorly soluble

Log S (Ali)

-4.28

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-4.24

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-3.32

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

Safety & Transport

Pictogram(s)

Environmental Hazard

Signal

Warning

GHS Hazard Statements

H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

Precautionary Statement Codes

P273, P391, and P501