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CAS 1346599-60-7 CHBIHFLJUKBYRJ-YXJZIHALSA-N molecular structure lightbox
CAS RN: 1346599-60-7

CHBIHFLJUKBYRJ-YXJZIHALSA-N

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250207 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1346599-60-7
  • Purity/Analytical Methods: >99.0%
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1346599-60-7 / (3-chloro-1,1,2,3,3-pentadeuterio-2-hydroxypropyl) hexadecanoate

Standard CAS: 1346599-60-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1346599-60-7
Multi CAS
No
Molecular Formula
C19H37ClO3
Molecular Weight
354.000000
Exact Mass
353.274507
SMILES
[2H]C([2H])(C([2H])(C([2H])([2H])Cl)O)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C19H37ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,21H,2-17H2,1H3/i16D2,17D2,18D
InChIKey
CHBIHFLJUKBYRJ-XBHHEOLKSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.95
Rotatable bonds
17
H-bond acceptors
3
H-bond donors
1
Molar refractivity
98
TPSA
46.53

LogP / Solubility

WLOGP
5.61
MLOGP
4.96
XLogP3
7.4
Consensus LogP
5.99
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.63
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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