CAS RN: 147030-50-0
3-(4-HYDROXY-3-IODOBENZOYL)-2-BUTYLBENZOFURAN
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS147030-50-0
- Purity/Analytical Methods: >99.0%
147030-50-0 / (2-butyl-1-benzofuran-3-yl)-(4-hydroxy-3-iodophenyl)methanone
Basic Information
CAS
147030-50-0
Multi CAS
No
Molecular Formula
C19H17IO3
Molecular Weight
420.200000
Exact Mass
420.022240
SMILES
CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C=C3)O)I
InChI
InChI=1S/C19H17IO3/c1-2-3-7-17-18(13-6-4-5-8-16(13)23-17)19(22)12-9-10-15(21)14(20)11-12/h4-6,8-11,21H,2-3,7H2,1H3
InChIKey
SPJWRQCARFHMEB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
15
Fraction Csp3
0.21
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
99.08
TPSA
50.44
LogP / Solubility
WLOGP
5.32
MLOGP
4.71
XLogP3
5.8
Consensus LogP
5.28
Log S (ESOL)
-5.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.4
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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