CAS RN: 6795-23-9

AFLATOXIN M1

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  • Product code: LINA889760
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6795-23-9 / (3R,7R)-3-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione

Standard CAS: 6795-23-9 Multi CAS: Yes

Basic Information

CAS
6795-23-9
Multi CAS
Yes
Molecular Formula
C17H12O7
Molecular Weight
328.270000
Exact Mass
328.058303
InChI
InChI=1S/C17H12O7/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/h4-6,16,20H,2-3H2,1H3/t16-,17-/m1/s1
InChIKey
MJBWDEQAUQTVKK-IAGOWNOFSA-N

Physical Properties

Melting Point
299 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
7
H-bond donors
1
Molar refractivity
80.23
TPSA
95.2

LogP / Solubility

WLOGP
1.38
MLOGP
1.23
XLogP3
0.5
Consensus LogP
1.04
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly 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)
-3.74

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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