CAS RN: 3611-72-1
cloridarol
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS3611-72-1
- Purity/Analytical Methods: >99.0%
3611-72-1 / 1-benzofuran-2-yl-(4-chlorophenyl)methanol
Basic Information
CAS
3611-72-1
Multi CAS
Yes
Molecular Formula
C15H11CLO2
Molecular Weight
258.700000
Exact Mass
258.044757
InChI
InChI=1S/C15H11ClO2/c16-12-7-5-10(6-8-12)15(17)14-9-11-3-1-2-4-13(11)18-14/h1-9,15,17H
InChIKey
KBFBRIPYVVGWRS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
71.73
TPSA
33.37
LogP / Solubility
WLOGP
4.17
MLOGP
3.67
XLogP3
3.8
Consensus LogP
3.88
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.04
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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