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CAS 131-03-3 alpha-yohimbine molecular structure lightbox
CAS RN: 131-03-3

alpha-yohimbine

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Batchno.20250325 1mg Out of stock Inquiry
  • Product code: starshine_CAS131-03-3
  • Purity/Analytical Methods: >99.0%
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131-03-3 / methyl (1S,15S,18S,19S,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

Standard CAS: 131-03-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131-03-3
Multi CAS
No
Molecular Formula
C21H26N2O3
Molecular Weight
354.400000
Exact Mass
354.194343
SMILES
COC(=O)[C@@H]1[C@H](CC[C@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O
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/t12-,15+,17+,18+,19+/m1/s1
InChIKey
BLGXFZZNTVWLAY-DIRVCLHFSA-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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