CAS RN: 174232-30-5
Pancixanthone A
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS174232-30-5
- Purity/Analytical Methods: >99.0%
174232-30-5 / 1,3,5-trihydroxy-4-(2-methylbut-3-en-2-yl)xanthen-9-one
Basic Information
CAS
174232-30-5
Multi CAS
No
Molecular Formula
C18H16O5
Molecular Weight
312.300000
Exact Mass
312.099774
SMILES
CC(C)(C=C)C1=C(C=C(C2=C1OC3=C(C2=O)C=CC=C3O)O)O
InChI
InChI=1S/C18H16O5/c1-4-18(2,3)14-12(21)8-11(20)13-15(22)9-6-5-7-10(19)16(9)23-17(13)14/h4-8,19-21H,1H2,2-3H3
InChIKey
PNPYKPQUXNWIPR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
14
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
3
Molar refractivity
88.21
TPSA
90.9
LogP / Solubility
WLOGP
3.53
MLOGP
3.12
XLogP3
4.4
Consensus LogP
3.68
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
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
No
Log Kp (skin permeation)
-2.12
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
2.5
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