CAS RN: 51415-00-0
Batatasin I
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS51415-00-0
- Purity/Analytical Methods: >99.0%
51415-00-0 / 2,5,7-trimethoxyphenanthren-3-ol
Basic Information
CAS
51415-00-0
Multi CAS
No
Molecular Formula
C17H16O4
Molecular Weight
284.310000
Exact Mass
284.104859
InChI
InChI=1S/C17H16O4/c1-19-12-6-11-5-4-10-7-15(20-2)14(18)9-13(10)17(11)16(8-12)21-3/h4-9,18H,1-3H3
InChIKey
KGYHMWVRKYFQQR-UHFFFAOYSA-N
Physical Properties
Melting Point
148.5 - 149.6 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
14
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
82.77
TPSA
47.92
LogP / Solubility
WLOGP
3.72
MLOGP
3.29
XLogP3
4
Consensus LogP
3.67
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.96
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)
-1.81
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
2.5
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![CAS 51415-08-8 (3S)-8α-Vinyl-3a,5aβ,7,8,9,10,10aα,10cβ-octahydro-3α-hydroxy-3aβ,8-dimethyl-4H-3,10bβ-ethano-1H,3H-benzo[h]furo[4,3,2-de]-2-benzopyran-4-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/51415-08-8.gif)
