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CAS 1165-39-5 AFLATOXIN G1 molecular structure lightbox
CAS RN: 1165-39-5

AFLATOXIN G1

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  • Product code: starshine_CAS1165-39-5
  • Purity/Analytical Methods: >99.0%
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1165-39-5 / (3S,7R)-11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,4,9,11,13(18)-pentaene-17,19-dione

AFLATOXINS | RefChem:110043 | Aflatoxin G

Standard CAS: 1165-39-5 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1165-39-5
Multi CAS
Yes
Molecular Formula
C17H12O7
Molecular Weight
328.270000
Exact Mass
328.058303
SMILES
COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1
InChI
InChI=1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3/t8-,17+/m0/s1
InChIKey
XWIYFDMXXLINPU-WNWIJWBNSA-N
Synonyms
AFLATOXINS RefChem:110043 Aflatoxin G Aflatoxin, crude Aflatoxin G1-d3

Physical Properties

Melting Point
245 °C
Physical Description
Solid; Exhibits green fluorescence; [Merck Index] Yellow solid
Appearance
Crystals ... exhibits green fluorescence
State
Solid
Storage Conditions
PRECAUTIONS FOR "CARCINOGENS": Storage site should be as close as practical to lab in which carcinogens are to be used, so that only small quantities required for ... expt need to be carried. Carcinogens should be kept in only one section of cupboard, an explosion-proof refrigerator or freezer (depending on chemicophysical properties ...) that bears appropriate label. An inventory ... should be kept, showing quantity of carcinogen & date it was acquired ... Facilities for dispensing ... should be contiguous to storage area. /Chemical Carcinogens/

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
7
Molar refractivity
80.4
TPSA
84.2

LogP / Solubility

WLOGP
1.86
MLOGP
1.65
XLogP3
1.8
Consensus LogP
1.77
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.4

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 (85.7%): 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 (100%): Fatal in contact with skin [Danger Acute toxicity, dermal] H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation] H340 (28.6%): 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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