CAS RN: 849-55-8
NYLIDRIN HYDROCHLORIDE
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS849-55-8
- Purity/Analytical Methods: >99.0%
849-55-8 / [1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-(4-phenylbutan-2-yl)azanium chloride
Basic Information
CAS
849-55-8
Multi CAS
Yes
Molecular Formula
C19H26CLNO2
Molecular Weight
335.900000
Exact Mass
335.165207
InChI
InChI=1S/C19H25NO2.ClH/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17;/h3-7,10-15,19-22H,8-9H2,1-2H3;1H
InChIKey
CLJHABUMMDMAFA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
3
Molar refractivity
88.68
TPSA
57.07
LogP / Solubility
WLOGP
-0.6
MLOGP
-0.51
XLogP3
-0.6
Consensus LogP
-0.57
Log S (ESOL)
-1.47
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.19
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
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)
-5.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4
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