CAS RN: 13005-09-9
Dehydrocorydaline nitrate
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS13005-09-9
- Purity/Analytical Methods: >99.0%
13005-09-9 / 2,3,9,10-tetramethoxy-13-methyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium nitrate
Basic Information
CAS
13005-09-9
Multi CAS
No
Molecular Formula
C22H24N2O7
Molecular Weight
428.400000
Exact Mass
428.158351
SMILES
CC1=C2C=CC(=C(C2=C[N+]3=C1C4=CC(=C(C=C4CC3)OC)OC)OC)OC.[N+](=O)([O-])[O-]
InChI
InChI=1S/C22H24NO4.NO3/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23;2-1(3)4/h6-7,10-12H,8-9H2,1-5H3;/q+1;-1
InChIKey
CZZFYGAXGATDNG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
16
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
114.59
TPSA
107
LogP / Solubility
WLOGP
3.45
MLOGP
3.07
XLogP3
3.45
Consensus LogP
3.32
Log S (ESOL)
-4.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.79
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.88
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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