CAS RN: 782482-50-2
(S)-2-(TERT-BUTYLAMINO)-1-(2,4-DIFLUOROPHENYL)ETHANOL
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- Product code: starshine_CAS782482-50-2
- Purity/Analytical Methods: >99.0%
782482-50-2 / (1S)-2-(tert-butylamino)-1-(2,4-difluorophenyl)ethanol
Basic Information
CAS
782482-50-2
Multi CAS
Yes
Molecular Formula
C12F2H17NO
Molecular Weight
229.270000
Exact Mass
229.127820
InChI
InChI=1S/C12H17F2NO/c1-12(2,3)15-7-11(16)9-5-4-8(13)6-10(9)14/h4-6,11,15-16H,7H2,1-3H3/t11-/m1/s1
InChIKey
HWKDKMWNIGHDAE-LLVKDONJSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
59.07
TPSA
32.26
LogP / Solubility
WLOGP
2.39
MLOGP
2.1
XLogP3
1.8
Consensus LogP
2.1
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly 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)
-2.42
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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