CAS RN: 26067-60-7
Dihydropalmatine
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS26067-60-7
- Purity/Analytical Methods: >99.0%
26067-60-7 / 2,3,9,10-tetramethoxy-6,8-dihydro-5H-isoquinolino[2,1-b]isoquinoline
Basic Information
CAS
26067-60-7
Multi CAS
No
Molecular Formula
C21H23NO4
Molecular Weight
353.400000
Exact Mass
353.162708
SMILES
COC1=C(C2=C(C=C1)C=C3C4=CC(=C(C=C4CCN3C2)OC)OC)OC
InChI
InChI=1S/C21H23NO4/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/h5-6,9-11H,7-8,12H2,1-4H3
InChIKey
PTPHDVKWAYIFRX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
101.08
TPSA
40.16
LogP / Solubility
WLOGP
3.59
MLOGP
3.18
XLogP3
3.7
Consensus LogP
3.49
Log S (ESOL)
-4.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.42
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)
-2.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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