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CAS 144506-16-1 Rotundatin molecular structure lightbox
CAS RN: 144506-16-1

Rotundatin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250906 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS144506-16-1
  • Purity/Analytical Methods: >99.0%
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144506-16-1 / 4-methoxy-9,10-dihydrophenanthrene-2,5,9-triol

Standard CAS: 144506-16-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
144506-16-1
Multi CAS
No
Molecular Formula
C15H14O4
Molecular Weight
258.270000
Exact Mass
258.089209
SMILES
COC1=CC(=CC2=C1C3=C(C=CC=C3O)C(C2)O)O
InChI
InChI=1S/C15H14O4/c1-19-13-7-9(16)5-8-6-12(18)10-3-2-4-11(17)15(10)14(8)13/h2-5,7,12,16-18H,6H2,1H3
InChIKey
FRNDIOQCIXBSFC-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
70.42
TPSA
69.92

LogP / Solubility

WLOGP
2.36
MLOGP
2.09
XLogP3
2
Consensus LogP
2.15
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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)
-2.62

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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