CAS RN: 118930-92-0
5-(3-Hydroxypropyl)-7-methoxybenzofuran
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS118930-92-0
- Purity/Analytical Methods: >99.0%
118930-92-0 / 3-(7-methoxy-1-benzofuran-5-yl)propan-1-ol
5-(3-hydroxypropyl)-7-methoxybenzofuran | 3-(7-methoxy-1-benzofuran-5-yl)propan-1-ol | 7-methoxy-5-benzofuranpropanol
Basic Information
CAS
118930-92-0
Multi CAS
No
Molecular Formula
C12H14O3
Molecular Weight
206.240000
Exact Mass
206.094294
SMILES
COC1=C2C(=CC(=C1)CCCO)C=CO2
InChI
InChI=1S/C12H14O3/c1-14-11-8-9(3-2-5-13)7-10-4-6-15-12(10)11/h4,6-8,13H,2-3,5H2,1H3
InChIKey
PVSYYGYNHFDMLQ-UHFFFAOYSA-N
Synonyms
5-(3-hydroxypropyl)-7-methoxybenzofuran
3-(7-methoxy-1-benzofuran-5-yl)propan-1-ol
7-methoxy-5-benzofuranpropanol
CHEMBL505572
orb1683476
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.17
TPSA
42.6
LogP / Solubility
WLOGP
2.37
MLOGP
2.08
XLogP3
2.2
Consensus LogP
2.22
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3
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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