CAS RN: 1369403-37-1
2-Amino-3-(2,6-difluorophenyl)-1-propanol
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: LINA886584
1369403-37-1 / 2-amino-3-(2,6-difluorophenyl)propan-1-ol
Basic Information
CAS
1369403-37-1
Multi CAS
No
Molecular Formula
C9H11F2NO
Molecular Weight
187.190000
Exact Mass
187.080870
SMILES
C1=CC(=C(C(=C1)F)CC(CO)N)F
InChI
InChI=1S/C9H11F2NO/c10-8-2-1-3-9(11)7(8)4-6(12)5-13/h1-3,6,13H,4-5,12H2
InChIKey
PUTYJIUDWFEQCD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
45.12
TPSA
46.25
LogP / Solubility
WLOGP
0.83
MLOGP
0.73
XLogP3
0.8
Consensus LogP
0.79
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-1.69
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.92
Class (SILICOS-IT)
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)
-3.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
