[email protected]
CAS 91599-23-4 6a,7-Dehydroboldine molecular structure lightbox
CAS RN: 91599-23-4

6a,7-Dehydroboldine

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251115 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS91599-23-4
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

91599-23-4 / 4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-5,15-diol

Standard CAS: 91599-23-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
91599-23-4
Multi CAS
Yes
Molecular Formula
C19H19NO4
Molecular Weight
325.400000
Exact Mass
325.131408
InChI
InChI=1S/C19H19NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h6-9,21-22H,4-5H2,1-3H3
InChIKey
XPRXRILREFALSL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
14
Fraction Csp3
0.26
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
94.86
TPSA
62.16

LogP / Solubility

WLOGP
3.41
MLOGP
3.02
XLogP3
3.8
Consensus LogP
3.41
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.85
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28

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

Get In Touch

Contact Us