CAS RN: 55837-18-8
Butibufen
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS55837-18-8
- Purity/Analytical Methods: >99.0%
55837-18-8 / 2-[4-(2-methylpropyl)phenyl]butanoic acid
Basic Information
CAS
55837-18-8
Multi CAS
Yes
Molecular Formula
C14H20O2
Molecular Weight
220.310000
Exact Mass
220.146330
InChI
InChI=1S/C14H20O2/c1-4-13(14(15)16)12-7-5-11(6-8-12)9-10(2)3/h5-8,10,13H,4,9H2,1-3H3,(H,15,16)
InChIKey
UULSXYSSHHRCQK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
65.65
TPSA
37.3
LogP / Solubility
WLOGP
3.46
MLOGP
3.05
XLogP3
3.9
Consensus LogP
3.47
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.57
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.6
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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- Product Code: starshine_CAS55837-27-9
- Purity/Analytical method: >99.0%
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