CAS RN: 18199-64-9
Angenomalin
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS18199-64-9
- Purity/Analytical Methods: >99.0%
18199-64-9 / 8-prop-1-en-2-yl-8,9-dihydrofuro[2,3-h]chromen-2-one
Basic Information
CAS
18199-64-9
Multi CAS
No
Molecular Formula
C14H12O3
Molecular Weight
228.240000
Exact Mass
228.078644
SMILES
CC(=C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3
InChI
InChI=1S/C14H12O3/c1-8(2)12-7-10-11(16-12)5-3-9-4-6-13(15)17-14(9)10/h3-6,12H,1,7H2,2H3
InChIKey
WLRXMMDATRQQNQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.21
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
65.42
TPSA
39.44
LogP / Solubility
WLOGP
2.67
MLOGP
2.36
XLogP3
3.2
Consensus LogP
2.74
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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