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CAS 22318-80-5 3,3′,4,5′-tetrahydroxybibenzyl molecular structure lightbox
CAS RN: 22318-80-5

3,3′,4,5′-tetrahydroxybibenzyl

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251109 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS22318-80-5
  • Purity/Analytical Methods: >99.0%
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22318-80-5 / 4-[2-(3,5-dihydroxyphenyl)ethyl]benzene-1,2-diol

Standard CAS: 22318-80-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22318-80-5
Multi CAS
No
Molecular Formula
C14H14O4
Molecular Weight
246.260000
Exact Mass
246.089209
SMILES
C1=CC(=C(C=C1CCC2=CC(=CC(=C2)O)O)O)O
InChI
InChI=1S/C14H14O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h3-8,15-18H,1-2H2
InChIKey
KTLRRKBJXAJHJD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
4
Molar refractivity
66.95
TPSA
80.92

LogP / Solubility

WLOGP
2.29
MLOGP
2.02
XLogP3
1.2
Consensus LogP
1.84
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
Class (SILICOS-IT)
Poorly 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)
-2.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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