CAS RN: 70120-08-0
α,α-diMethyl-3-(phenylMethoxy)benzeneacetonitrile
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS70120-08-0
- Purity/Analytical Methods: >99.0%
70120-08-0 / 2-methyl-2-(3-phenylmethoxyphenyl)propanenitrile
Basic Information
CAS
70120-08-0
Multi CAS
No
Molecular Formula
C17H17NO
Molecular Weight
251.320000
Exact Mass
251.131014
InChI
InChI=1S/C17H17NO/c1-17(2,13-18)15-9-6-10-16(11-15)19-12-14-7-4-3-5-8-14/h3-11H,12H2,1-2H3
InChIKey
IHDJVSQFPAEOLY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
75.86
TPSA
33.02
LogP / Solubility
WLOGP
4.07
MLOGP
3.58
XLogP3
4
Consensus LogP
3.88
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.15
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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