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CAS 899436-04-5 6H-Benzofuro[3,2-c][1]benzopyran-6-one, 1,3-dihydroxy-9-methoxy- molecular structure lightbox
CAS RN: 899436-04-5

6H-Benzofuro[3,2-c][1]benzopyran-6-one, 1,3-dihydroxy-9-methoxy-

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Batchno.20250406 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS899436-04-5
  • Purity/Analytical Methods: >99.0%
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899436-04-5 / 1,3-dihydroxy-9-methoxy-[1]benzofuro[3,2-c]chromen-6-one

Standard CAS: 899436-04-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
899436-04-5
Multi CAS
No
Molecular Formula
C16H10O6
Molecular Weight
298.250000
Exact Mass
298.047738
InChI
InChI=1S/C16H10O6/c1-20-8-2-3-9-11(6-8)21-15-13(9)16(19)22-12-5-7(17)4-10(18)14(12)15/h2-6,17-18H,1H3
InChIKey
AAKHRTZXSZBLFQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
17
Fraction Csp3
0.06
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
2
Molar refractivity
79.64
TPSA
93.04

LogP / Solubility

WLOGP
3.11
MLOGP
2.75
XLogP3
2.7
Consensus LogP
2.85
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.3
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)
-2.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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