CAS RN: 522-87-2
YOHIMBINIC ACID MONOHYDRATE
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS522-87-2
- Purity/Analytical Methods: >99.0%
522-87-2 / (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid
Basic Information
CAS
522-87-2
Multi CAS
Yes
Molecular Formula
C20H24N2O3
Molecular Weight
340.400000
Exact Mass
340.178693
InChI
InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/t11-,14-,16-,17-,18+/m0/s1
InChIKey
AADVZSXPNRLYLV-GKMXPDSGSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
9
Fraction Csp3
0.55
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
94.28
TPSA
76.56
LogP / Solubility
WLOGP
2.56
MLOGP
2.27
XLogP3
0.3
Consensus LogP
1.71
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.12
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)
-2.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
6
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