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CAS 1639810-67-5 Longiferone B molecular structure lightbox
CAS RN: 1639810-67-5

Longiferone B

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250623 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1639810-67-5
  • Purity/Analytical Methods: >99.0%
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1639810-67-5 / (3R,3aS,8aR)-6,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,8-hexahydroazulen-5-one

Standard CAS: 1639810-67-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1639810-67-5
Multi CAS
No
Molecular Formula
C15H22O
Molecular Weight
218.330000
Exact Mass
218.167065
SMILES
CC1=CC[C@]2(CC[C@H]([C@@H]2CC1=O)C(=C)C)C
InChI
InChI=1S/C15H22O/c1-10(2)12-6-8-15(4)7-5-11(3)14(16)9-13(12)15/h5,12-13H,1,6-9H2,2-4H3/t12-,13-,15-/m0/s1
InChIKey
APMZPJSZMOWSFA-YDHLFZDLSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
67.13
TPSA
17.07

LogP / Solubility

WLOGP
3.9
MLOGP
3.44
XLogP3
4.2
Consensus LogP
3.85
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.44
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.28

Drug-likeness / Medicinal Chemistry

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

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