CAS RN: 131651-37-1
(6S)-2-Methyl-6-(3-hydroxy-4-methylphenyl)-2-hepten-4-one
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS131651-37-1
- Purity/Analytical Methods: >99.0%
131651-37-1 / (6S)-6-(3-hydroxy-4-methylphenyl)-2-methylhept-2-en-4-one
Basic Information
CAS
131651-37-1
Multi CAS
No
Molecular Formula
C15H20O2
Molecular Weight
232.320000
Exact Mass
232.146330
SMILES
CC1=C(C=C(C=C1)[C@@H](C)CC(=O)C=C(C)C)O
InChI
InChI=1S/C15H20O2/c1-10(2)7-14(16)8-12(4)13-6-5-11(3)15(17)9-13/h5-7,9,12,17H,8H2,1-4H3/t12-/m0/s1
InChIKey
OSIFVLKZUWRNBN-LBPRGKRZSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
70.31
TPSA
37.3
LogP / Solubility
WLOGP
3.73
MLOGP
3.29
XLogP3
3.6
Consensus LogP
3.54
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.75
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)
-1.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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- Purity/Analytical method: >99.0%
![CAS 131660-39-4 Benzaldehyde, 4,4′-[1,4-phenylenebis[(4-Methylphenyl)iMino]]bis- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/131660-39-4.gif)