CAS RN: 28200-65-9
Lauterine
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS28200-65-9
- Purity/Analytical Methods: >99.0%
28200-65-9 / 17-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one
Basic Information
CAS
28200-65-9
Multi CAS
No
Molecular Formula
C18H11NO4
Molecular Weight
305.300000
Exact Mass
305.068808
SMILES
COC1=CC2=C(C=C1)C(=O)C3=NC=CC4=CC5=C(C2=C43)OCO5
InChI
InChI=1S/C18H11NO4/c1-21-10-2-3-11-12(7-10)15-14-9(4-5-19-16(14)17(11)20)6-13-18(15)23-8-22-13/h2-7H,8H2,1H3
InChIKey
BHFUORVSBHCRKK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
16
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
83.29
TPSA
57.65
LogP / Solubility
WLOGP
3.18
MLOGP
2.81
XLogP3
3.4
Consensus LogP
3.13
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.41
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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