CAS RN: 6885-57-0

AFLATOXIN M2

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  • Product code: LINA889770
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6885-57-0 / (3R,7R)-3-hydroxy-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: 6885-57-0 Multi CAS: Yes

Basic Information

CAS
6885-57-0
Multi CAS
Yes
Molecular Formula
C17H14O7
Molecular Weight
330.290000
Exact Mass
330.073953
InChI
InChI=1S/C17H14O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h6,16,20H,2-5H2,1H3/t16-,17-/m1/s1
InChIKey
OQLKWHFMUPJCJY-IAGOWNOFSA-N

Physical Properties

Melting Point
293 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.41
Rotatable bonds
1
H-bond acceptors
7
H-bond donors
1
Molar refractivity
80.57
TPSA
95.2

LogP / Solubility

WLOGP
1.26
MLOGP
1.12
XLogP3
0.2
Consensus LogP
0.86
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.84

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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