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CAS 22235-81-0 endo-(±)-8-aza-8-isopropylbicyclo[3.2.1]oct-3-yl (hydroxymethyl)phenylacetate molecular structure lightbox
CAS RN: 22235-81-0

endo-(±)-8-aza-8-isopropylbicyclo[3.2.1]oct-3-yl (hydroxymethyl)phenylacetate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250813 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS22235-81-0
  • Purity/Analytical Methods: >99.0%
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22235-81-0 / (8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate

Standard CAS: 22235-81-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22235-81-0
Multi CAS
No
Molecular Formula
C19H27NO3
Molecular Weight
317.400000
Exact Mass
317.199094
SMILES
CC(C)N1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3
InChI
InChI=1S/C19H27NO3/c1-13(2)20-15-8-9-16(20)11-17(10-15)23-19(22)18(12-21)14-6-4-3-5-7-14/h3-7,13,15-18,21H,8-12H2,1-2H3
InChIKey
VORSMCHHJRVORT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
89.17
TPSA
49.77

LogP / Solubility

WLOGP
2.71
MLOGP
2.4
XLogP3
2.6
Consensus LogP
2.57
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.57
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
6

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