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CAS 1217449-45-0 Aflatoxin B1-13C17 molecular structure lightbox
CAS RN: 1217449-45-0

Aflatoxin B1-13C17

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Batchno.20250905 1.2ml Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1217449-45-0
  • Purity/Analytical Methods: >99.0%
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1217449-45-0 / (3S,7R)-11-(113C)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: 1217449-45-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1217449-45-0
Multi CAS
No
Molecular Formula
C17H12O6
Molecular Weight
329.150000
Exact Mass
329.120420
SMILES
[13CH3]O[13C]1=[13C]2[13C]3=[13C]([13C](=O)[13CH2][13CH2]3)[13C](=O)O[13C]2=[13C]4[13C@@H]5[13CH]=[13CH]O[13C@@H]5O[13C]4=[13CH]1
InChI
InChI=1S/C17H12O6/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/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1,16+1,17+1
InChIKey
OQIQSTLJSLGHID-DENWKYDXSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
10
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
79.07
TPSA
74.97

LogP / Solubility

WLOGP
2.28
MLOGP
2.02
XLogP3
1.6
Consensus LogP
1.97
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
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)
-3.01

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

Safety & Transport

Pictogram(s)
Acute Toxic Health Hazard
Signal
Danger
GHS Hazard Statements
H300+H310+H330 (50%): Fatal if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral] H310 (50%): Fatal in contact with skin [Danger Acute toxicity, dermal] H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation] H340 (50%): May cause genetic defects [Danger Germ cell mutagenicity]
Precautionary Statement Codes
P203, P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P318, P320, P321, P330, P361+P364, P403+P233, P405, and P501

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