CAS RN: 72396-01-1
Yuheiside
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS72396-01-1
- Purity/Analytical Methods: >99.0%
72396-01-1 / (1S,4aR,7R,7aR)-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
Basic Information
CAS
72396-01-1
Multi CAS
Yes
Molecular Formula
C16H24O9
Molecular Weight
360.360000
Exact Mass
360.142032
InChI
InChI=1S/C16H24O9/c1-7-2-3-16(22)8(4-17)6-23-14(10(7)16)25-15-13(21)12(20)11(19)9(5-18)24-15/h4,6-7,9-15,18-22H,2-3,5H2,1H3/t7-,9-,10+,11-,12+,13-,14+,15+,16+/m1/s1
InChIKey
QCCRICPXIMDIGF-FHZCTKOVSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Fraction Csp3
0.81
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
5
Molar refractivity
80.71
TPSA
145.91
LogP / Solubility
WLOGP
-1.98
MLOGP
-1.72
XLogP3
-1.3
Consensus LogP
-1.67
Log S (ESOL)
-0.56
Class (ESOL)
Very soluble
Log S (Ali)
-1.08
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.84
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-6.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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![CAS 72403-05-5 7-CHLORO-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/72403-05-5.gif)