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CAS 1161681-28-2 Dehydrojuncuenin B molecular structure lightbox
CAS RN: 1161681-28-2

Dehydrojuncuenin B

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Batchno.20260607 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1161681-28-2
  • Purity/Analytical Methods: >99.0%
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1161681-28-2 / 8-ethenyl-1,7-dimethylphenanthrene-2,6-diol

Dehydrojuncuenin B | orb1681015 | CHEMBL4094695

Standard CAS: 1161681-28-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1161681-28-2
Multi CAS
No
Molecular Formula
C18H16O2
Molecular Weight
264.300000
Exact Mass
264.115030
SMILES
CC1=C(C=CC2=C1C=CC3=C(C(=C(C=C23)O)C)C=C)O
InChI
InChI=1S/C18H16O2/c1-4-12-10(2)18(20)9-16-14(12)6-5-13-11(3)17(19)8-7-15(13)16/h4-9,19-20H,1H2,2-3H3
InChIKey
FEOBWEMWBQNAEA-UHFFFAOYSA-N
Synonyms
Dehydrojuncuenin B orb1681015 CHEMBL4094695 SCHEMBL23764927 HY-N9793

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
14
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
84.35
TPSA
40.46

LogP / Solubility

WLOGP
4.66
MLOGP
4.11
XLogP3
5.2
Consensus LogP
4.66
Log S (ESOL)
-4.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.37
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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