CAS RN: 105404-90-8
Benzene, 1,3,5-tribromo-2,4,6-trimethoxy-
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- Product code: starshine_CAS105404-90-8
- Purity/Analytical Methods: >99.0%
105404-90-8 / 1,3,5-tribromo-2,4,6-trimethoxybenzene
1,3,5-Tribromo-2,4,6-trimethoxybenzene | RefChem:72325 | ADAADQHCXJGTIM-UHFFFAOYSA-N
Basic Information
CAS
105404-90-8
Multi CAS
No
Molecular Formula
C9H9Br3O3
Molecular Weight
404.880000
Exact Mass
403.808130
SMILES
COC1=C(C(=C(C(=C1Br)OC)Br)OC)Br
InChI
InChI=1S/C9H9Br3O3/c1-13-7-4(10)8(14-2)6(12)9(15-3)5(7)11/h1-3H3
InChIKey
ADAADQHCXJGTIM-UHFFFAOYSA-N
Synonyms
1,3,5-Tribromo-2,4,6-trimethoxybenzene
RefChem:72325
ADAADQHCXJGTIM-UHFFFAOYSA-N
Benzene, 1,3,5-tribromo-2,4,6-trimethoxy-
2,4,6-tribromo-1,3,5-trimethoxybenzene
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
69.2
TPSA
27.69
LogP / Solubility
WLOGP
4
MLOGP
3.54
XLogP3
3.9
Consensus LogP
3.81
Log S (ESOL)
-4.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.97
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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