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CAS 65332-45-8 Demethylvestitol molecular structure lightbox
CAS RN: 65332-45-8

Demethylvestitol

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Batchno.20250523 1mg Out of stock Inquiry
  • Product code: starshine_CAS65332-45-8
  • Purity/Analytical Methods: >99.0%
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65332-45-8 / 4-(7-hydroxy-3,4-dihydro-2H-chromen-3-yl)benzene-1,3-diol

Standard CAS: 65332-45-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
65332-45-8
Multi CAS
Yes
Molecular Formula
C15H14O4
Molecular Weight
258.270000
Exact Mass
258.089209
InChI
InChI=1S/C15H14O4/c16-11-3-4-13(14(18)6-11)10-5-9-1-2-12(17)7-15(9)19-8-10/h1-4,6-7,10,16-18H,5,8H2
InChIKey
CJZBXHPHEBCWLV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
3
Molar refractivity
69.82
TPSA
69.92

LogP / Solubility

WLOGP
2.52
MLOGP
2.23
XLogP3
2.6
Consensus LogP
2.45
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
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)
-2.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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