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CAS 1246818-61-0 2-Benzylamino-2-phenylbutanol-d5 molecular structure lightbox
CAS RN: 1246818-61-0

2-Benzylamino-2-phenylbutanol-d5

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250402 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1246818-61-0
  • Purity/Analytical Methods: >99.0%
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1246818-61-0 / 2-(benzylamino)-3,3,4,4,4-pentadeuterio-2-phenylbutan-1-ol

Standard CAS: 1246818-61-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1246818-61-0
Multi CAS
No
Molecular Formula
C17H21NO
Molecular Weight
260.380000
Exact Mass
260.193698
SMILES
[2H]C([2H])([2H])C([2H])([2H])C(CO)(C1=CC=CC=C1)NCC2=CC=CC=C2
InChI
InChI=1S/C17H21NO/c1-2-17(14-19,16-11-7-4-8-12-16)18-13-15-9-5-3-6-10-15/h3-12,18-19H,2,13-14H2,1H3/i1D3,2D2
InChIKey
YUWOWSIPHMTMCC-ZBJDZAJPSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
78.78
TPSA
32.26

LogP / Solubility

WLOGP
3.07
MLOGP
2.71
XLogP3
2.9
Consensus LogP
2.89
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.59
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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