CAS RN: 133164-11-1
OXYPEUCEDANIN HYDRATE
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: starshine_CAS133164-11-1
- Purity/Analytical Methods: >99.0%
133164-11-1 / 4-[(2S)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
Basic Information
CAS
133164-11-1
Multi CAS
No
Molecular Formula
C16H16O6
Molecular Weight
304.290000
Exact Mass
304.094688
SMILES
CC(C)([C@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O
InChI
InChI=1S/C16H16O6/c1-16(2,19)13(17)8-21-15-9-3-4-14(18)22-12(9)7-11-10(15)5-6-20-11/h3-7,13,17,19H,8H2,1-2H3/t13-/m0/s1
InChIKey
PEWFWDOPJISUOK-ZDUSSCGKSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
13
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
80.06
TPSA
93.04
LogP / Solubility
WLOGP
2.05
MLOGP
1.82
XLogP3
1.6
Consensus LogP
1.82
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
Class (SILICOS-IT)
Poorly 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)
-3.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
Customers Also Viewed
-
-
-
-
(2S)-ISOPROPYLPIPERAZINE
- CAS RN: 133181-64-3
- Product Code: starshine_CAS133181-64-3
- Purity/Analytical method: >99.0%
-
2,2-Difluoropropane-1,3-Diamine Dihydrochloride
- CAS RN: 133186-53-5
- Product Code: SSC-039863
-
