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CAS 549-84-8 methyl (16alpha,17beta)-17-hydroxyyohimban-16-carboxylate molecular structure lightbox
CAS RN: 549-84-8

methyl (16alpha,17beta)-17-hydroxyyohimban-16-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250122 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS549-84-8
  • Purity/Analytical Methods: >99.0%
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549-84-8 / methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

Standard CAS: 549-84-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
549-84-8
Multi CAS
Yes
Molecular Formula
C21H26N2O3
Molecular Weight
354.400000
Exact Mass
354.194343
InChI
InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3
InChIKey
BLGXFZZNTVWLAY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
9
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
98.66
TPSA
65.56

LogP / Solubility

WLOGP
2.65
MLOGP
2.35
XLogP3
2.9
Consensus LogP
2.63
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.28
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
Yes
Log Kp (skin permeation)
-3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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