CAS RN: 25069-86-7
Geranyl linalool
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS25069-86-7
- Purity/Analytical Methods: >99.0%
25069-86-7 / 4-(N-phenylanilino)phenol
Basic Information
CAS
25069-86-7
Multi CAS
No
Molecular Formula
C18H15NO
Molecular Weight
261.300000
Exact Mass
261.115364
SMILES
C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=C(C=C3)O
InChI
InChI=1S/C18H15NO/c20-18-13-11-17(12-14-18)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,20H
InChIKey
SZNBBGIZLQDSGC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
18
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
82.79
TPSA
23.47
LogP / Solubility
WLOGP
4.86
MLOGP
4.29
XLogP3
5.4
Consensus LogP
4.85
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.75
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)
-0.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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