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CAS 13040-46-5 paulownin molecular structure lightbox
CAS RN: 13040-46-5

paulownin

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  • Product code: starshine_CAS13040-46-5
  • Purity/Analytical Methods: >99.0%
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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
No
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
27
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
1
Molar refractivity
90.96
TPSA
75.61

LogP / Solubility

WLOGP
2.33
MLOGP
2.07
XLogP3
1.6
Consensus LogP
2
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
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
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
No
Synthetic Accessibility
6

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

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