CAS RN: 126577-48-8
S-1,1-Diphenyl-1,2-propanediol
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS126577-48-8
- Purity/Analytical Methods: >99.0%
126577-48-8 / (2R)-1,1-diphenylpropane-1,2-diol
Basic Information
CAS
126577-48-8
Multi CAS
No
Molecular Formula
C15H16O2
Molecular Weight
228.290000
Exact Mass
228.115030
SMILES
C[C@H](C(C1=CC=CC=C1)(C2=CC=CC=C2)O)O
InChI
InChI=1S/C15H16O2/c1-12(16)15(17,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,16-17H,1H3/t12-/m1/s1
InChIKey
RQKXFLUAQLDHMO-GFCCVEGCSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
67.56
TPSA
40.46
LogP / Solubility
WLOGP
2.3
MLOGP
2.03
XLogP3
2.3
Consensus LogP
2.21
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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)
-2.48
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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