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CAS 122001-32-5 4-(rhamnosyloxy)phenylacetonitrile molecular structure lightbox
CAS RN: 122001-32-5

4-(rhamnosyloxy)phenylacetonitrile

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2 package records0 with current stock1 grade group
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Batchno.20251106 1mg Out of stock Inquiry
Batchno.20260608 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS122001-32-5
  • Purity/Analytical Methods: >99.0%
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122001-32-5 / 2-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]acetonitrile

Standard CAS: 122001-32-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
122001-32-5
Multi CAS
No
Molecular Formula
C14H17NO5
Molecular Weight
279.290000
Exact Mass
279.110673
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CC#N)O)O)O
InChI
InChI=1S/C14H17NO5/c1-8-11(16)12(17)13(18)14(19-8)20-10-4-2-9(3-5-10)6-7-15/h2-5,8,11-14,16-18H,6H2,1H3/t8-,11-,12+,13+,14-/m0/s1
InChIKey
OBJREHLZEIEGDU-CNJBRALLSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
3
Molar refractivity
68.74
TPSA
102.94

LogP / Solubility

WLOGP
-0.04
MLOGP
-0.03
XLogP3
0.3
Consensus LogP
0.08
Log S (ESOL)
-1.57
Class (ESOL)
Soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.8
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4

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