![CAS 1770782-39-2 Phenanthro[3,2-b]furan-6(2H)-one, 1,8,9,11b-tetrahydro-7,11-dihydroxy-3,4,9,11b-tetramethyl-, (9S,11bS)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1770782-39-2.gif)
CAS RN: 1770782-39-2
Phenanthro[3,2-b]furan-6(2H)-one, 1,8,9,11b-tetrahydro-7,11-dihydroxy-3,4,9,11b-tetramethyl-, (9S,11bS)-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260411 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS1770782-39-2
- Purity/Analytical Methods: >99.0%
1770782-39-2 / (9S,11bS)-7,11-dihydroxy-3,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-6-one
Basic Information
CAS
1770782-39-2
Multi CAS
No
Molecular Formula
C20H22O4
Molecular Weight
326.400000
Exact Mass
326.151809
SMILES
C[C@H]1CC2=C(C3=C(C(=C2O1)O)[C@]4(CCC(=C(C4=CC3=O)C)C)C)O
InChI
InChI=1S/C20H22O4/c1-9-5-6-20(4)13(11(9)3)8-14(21)15-16(20)18(23)19-12(17(15)22)7-10(2)24-19/h8,10,22-23H,5-7H2,1-4H3/t10-,20-/m0/s1
InChIKey
IQGPVLVWUUPQMQ-FVINQWEUSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.45
H-bond acceptors
4
H-bond donors
2
Molar refractivity
90.94
TPSA
66.76
LogP / Solubility
WLOGP
3.93
MLOGP
3.48
XLogP3
3.6
Consensus LogP
3.67
Log S (ESOL)
-4.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.04
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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