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CAS 6918-48-5 (2S,3R,E)-2-Amino-4-heptadecene-1,3-diol molecular structure lightbox
CAS RN: 6918-48-5

(2S,3R,E)-2-Amino-4-heptadecene-1,3-diol

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3 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250301 10mg Out of stock 5-7 business days Inquiry
Batchno.20250321 5mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS6918-48-5
  • Purity/Analytical Methods: >99.0%
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6918-48-5 / (2S,3R)-2-aminoheptadec-4-ene-1,3-diol

Standard CAS: 6918-48-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6918-48-5
Multi CAS
Yes
Molecular Formula
C17H35NO2
Molecular Weight
285.500000
Exact Mass
285.266779
InChI
InChI=1S/C17H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)16(18)15-19/h13-14,16-17,19-20H,2-12,15,18H2,1H3/b14-13+/t16-,17+/m0/s1
InChIKey
RBEJCQPPFCKTRZ-LHMZYYNSSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.88
Rotatable bonds
14
H-bond acceptors
3
H-bond donors
3
Molar refractivity
86.67
TPSA
66.48

LogP / Solubility

WLOGP
3.53
MLOGP
3.12
XLogP3
4.7
Consensus LogP
3.78
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.13
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.95

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
2.5

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