CAS RN: 7220-81-7

AFLATOXIN B2

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  • Product code: starshine_CAS7220-81-7
  • Purity/Analytical Methods: >99.0%
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7220-81-7 / 11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione

Standard CAS: 7220-81-7 Multi CAS: Yes

Basic Information

CAS
7220-81-7
Multi CAS
Yes
Molecular Formula
C17H14O6
Molecular Weight
314.290000
Exact Mass
314.079038
InChI
InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1
InChIKey
WWSYXEZEXMQWHT-WNWIJWBNSA-N

Physical Properties

Melting Point
310 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
10
Fraction Csp3
0.41
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
79.41
TPSA
74.97

LogP / Solubility

WLOGP
2.15
MLOGP
1.91
XLogP3
1.3
Consensus LogP
1.79
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
Class (SILICOS-IT)
Poorly 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)
-3.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4.5

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