CAS RN: 205115-75-9
Lansiumarin C
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS205115-75-9
- Purity/Analytical Methods: >99.0%
205115-75-9 / 9-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienoxy]furo[3,2-g]chromen-7-one
Basic Information
CAS
205115-75-9
Multi CAS
No
Molecular Formula
C21H22O5
Molecular Weight
354.400000
Exact Mass
354.146724
SMILES
CC(=C)C(CC/C(=C/COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)/C)O
InChI
InChI=1S/C21H22O5/c1-13(2)17(22)6-4-14(3)8-10-25-21-19-16(9-11-24-19)12-15-5-7-18(23)26-20(15)21/h5,7-9,11-12,17,22H,1,4,6,10H2,2-3H3/b14-8+
InChIKey
DBHLROWQWPSCQG-RIYZIHGNSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
13
Fraction Csp3
0.29
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
101.56
TPSA
72.81
LogP / Solubility
WLOGP
4.58
MLOGP
4.05
XLogP3
4.3
Consensus LogP
4.31
Log S (ESOL)
-4.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.61
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.63
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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