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CAS 139163-15-8 uralenol molecular structure lightbox
CAS RN: 139163-15-8

uralenol

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Batchno.20260323 2mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS139163-15-8
  • Purity/Analytical Methods: >99.0%
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139163-15-8 / 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxychromen-4-one

Standard CAS: 139163-15-8 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
139163-15-8
Multi CAS
No
Molecular Formula
C20H18O7
Molecular Weight
370.400000
Exact Mass
370.105253
SMILES
CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O)C
InChI
InChI=1S/C20H18O7/c1-9(2)3-4-10-5-11(6-14(23)17(10)24)20-19(26)18(25)16-13(22)7-12(21)8-15(16)27-20/h3,5-8,21-24,26H,4H2,1-2H3
InChIKey
WOMWVGHYSNATOB-UHFFFAOYSA-N

Physical Properties

Melting Point
170.5 - 172.5 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
16
Fraction Csp3
0.15
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
5
Molar refractivity
99.38
TPSA
131.36

LogP / Solubility

WLOGP
3.5
MLOGP
3.1
XLogP3
3.5
Consensus LogP
3.37
Log S (ESOL)
-4.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.33
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
Yes
Log Kp (skin permeation)
-2.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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