CAS RN: 25127-29-1
crebanine
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS25127-29-1
- Purity/Analytical Methods: >99.0%
25127-29-1 / 15,16-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
Basic Information
CAS
25127-29-1
Multi CAS
No
Molecular Formula
C20H21NO4
Molecular Weight
339.400000
Exact Mass
339.147058
SMILES
CN1CCC2=CC3=C(C4=C2C1CC5=C4C=CC(=C5OC)OC)OCO3
InChI
InChI=1S/C20H21NO4/c1-21-7-6-11-8-16-20(25-10-24-16)18-12-4-5-15(22-2)19(23-3)13(12)9-14(21)17(11)18/h4-5,8,14H,6-7,9-10H2,1-3H3
InChIKey
UVDQDNQWGQFIAO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
93.88
TPSA
40.16
LogP / Solubility
WLOGP
3.18
MLOGP
2.82
XLogP3
3.2
Consensus LogP
3.07
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.75
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)
-2.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4
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