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CAS 263399-34-4 (+/-)-THREO-9,10-DIHYDROXY-12(Z)-OCTADECENOIC ACID molecular structure lightbox
CAS RN: 263399-34-4

(+/-)-THREO-9,10-DIHYDROXY-12(Z)-OCTADECENOIC ACID

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250208 100μg In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS263399-34-4
  • Purity/Analytical Methods: >99.0%
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263399-34-4 / (E)-9,10-dihydroxyoctadec-12-enoic acid

Standard CAS: 263399-34-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
263399-34-4
Multi CAS
No
Molecular Formula
C18H34O4
Molecular Weight
314.500000
Exact Mass
314.245710
SMILES
CCCCC/C=C/CC(C(CCCCCCCC(=O)O)O)O
InChI
InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7+
InChIKey
XEBKSQSGNGRGDW-JXMROGBWSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.83
Rotatable bonds
15
H-bond acceptors
3
H-bond donors
3
Molar refractivity
89.87
TPSA
77.76

LogP / Solubility

WLOGP
4.05
MLOGP
3.58
XLogP3
4.6
Consensus LogP
4.08
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.87
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-1.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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