CAS RN: 130837-92-2
7-Oxohikinin
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: starshine_CAS130837-92-2
- Purity/Analytical Methods: >99.0%
130837-92-2 / (3S,4R)-3-(1,3-benzodioxole-5-carbonyl)-4-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
Basic Information
CAS
130837-92-2
Multi CAS
No
Molecular Formula
C20H16O7
Molecular Weight
368.300000
Exact Mass
368.089603
SMILES
C1[C@@H]([C@H](C(=O)O1)C(=O)C2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C20H16O7/c21-19(12-2-4-15-17(7-12)27-10-25-15)18-13(8-23-20(18)22)5-11-1-3-14-16(6-11)26-9-24-14/h1-4,6-7,13,18H,5,8-10H2/t13-,18-/m0/s1
InChIKey
NJTZMJYMSGEBJC-UGSOOPFHSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
91.1
TPSA
80.29
LogP / Solubility
WLOGP
2.36
MLOGP
2.1
XLogP3
3.3
Consensus LogP
2.59
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.49
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)
-3.29
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
4.5
Customers Also Viewed
-
-
-
Z-321
- CAS RN: 130849-58-0
- Product Code: starshine_CAS130849-58-0
- Purity/Analytical method: >99.0%
-
FMOC-DAP(BOC)-OH
- CAS RN: 130851-23-9
- Product Code: starshine_CAS130851-23-9
- Purity/Analytical method: >99.0%
-
ent-kaurane-3,16,17-triol
- CAS RN: 130855-22-0
- Product Code: starshine_CAS130855-22-0
- Purity/Analytical method: >99.0%
-
PAROXETINE RELATED COMPOUND C (15 MG) ((+)-TRANS-PAROXETINE HYDROCHLORIDE)
- CAS RN: 130855-30-0
- Product Code: starshine_CAS130855-30-0
- Purity/Analytical method: >99.0%
