CAS RN: 3520-14-7
D-Tetrahydropalmatine
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS3520-14-7
- Purity/Analytical Methods: >99.0%
3520-14-7 / 2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
Basic Information
CAS
3520-14-7
Multi CAS
Yes
Molecular Formula
C21H25NO4
Molecular Weight
355.400000
Exact Mass
355.178358
InChI
InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m1/s1
InChIKey
AEQDJSLRWYMAQI-QGZVFWFLSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
99.65
TPSA
40.16
LogP / Solubility
WLOGP
3.38
MLOGP
2.99
XLogP3
3.2
Consensus LogP
3.19
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.25
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)
-2.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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