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CAS 10311-82-7 1-OLEOYL-3-CHLOROPROPANEDIOL molecular structure lightbox
CAS RN: 10311-82-7

1-OLEOYL-3-CHLOROPROPANEDIOL

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250609 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS10311-82-7
  • Purity/Analytical Methods: >99.0%
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10311-82-7 / (3-chloro-2-hydroxypropyl) (Z)-octadec-9-enoate

SCHEMBL9447832

Standard CAS: 10311-82-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
10311-82-7
Multi CAS
Yes
Molecular Formula
C21H39ClO3
Molecular Weight
375.000000
Exact Mass
374.258773
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CCl)O
InChI
InChI=1S/C21H39ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,23H,2-8,11-19H2,1H3/b10-9-
InChIKey
GQUYTVRTHVOZHT-KTKRTIGZSA-N
Synonyms
SCHEMBL9447832

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.86
Rotatable bonds
18
H-bond acceptors
3
H-bond donors
1
Molar refractivity
107.14
TPSA
46.53

LogP / Solubility

WLOGP
6.17
MLOGP
5.45
XLogP3
7.6
Consensus LogP
6.41
Log S (ESOL)
-4.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.38
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
Yes
Log Kp (skin permeation)
-0.63

Drug-likeness / Medicinal Chemistry

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

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