CAS RN: 1246282-67-6
Officinaruminane B
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260612 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS1246282-67-6
- Purity/Analytical Methods: >99.0%
1246282-67-6 / 1-[4-(4-methylpent-3-enyl)-6-(2-phenylethyl)cyclohex-3-en-1-yl]-3-phenylpropan-1-one
Basic Information
CAS
1246282-67-6
Multi CAS
No
Molecular Formula
C29H36O
Molecular Weight
400.600000
Exact Mass
400.276616
SMILES
CC(=CCCC1=CCC(C(C1)CCC2=CC=CC=C2)C(=O)CCC3=CC=CC=C3)C
InChI
InChI=1S/C29H36O/c1-23(2)10-9-15-26-17-20-28(29(30)21-18-25-13-7-4-8-14-25)27(22-26)19-16-24-11-5-3-6-12-24/h3-8,10-14,17,27-28H,9,15-16,18-22H2,1-2H3
InChIKey
NXIXBHMKUKUWCV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
10
H-bond acceptors
1
Molar refractivity
127.5
TPSA
17.07
LogP / Solubility
WLOGP
7.52
MLOGP
6.64
XLogP3
7.5
Consensus LogP
7.22
Log S (ESOL)
-6.7
Class (ESOL)
Insoluble
Log S (Ali)
-8.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.71
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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