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CAS 118169-17-8 2,6-Phenanthrenediol, 1,5,7-trimethoxy- molecular structure lightbox
CAS RN: 118169-17-8

2,6-Phenanthrenediol, 1,5,7-trimethoxy-

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  • Product code: starshine_CAS118169-17-8
  • Purity/Analytical Methods: >99.0%
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118169-17-8 / 1,5,7-trimethoxyphenanthrene-2,6-diol

Denthyrsinin | 2,6-Phenanthrenediol, 1,5,7-trimethoxy- | 1,5,7-trimethoxyphenanthrene-2,6-diol

Standard CAS: 118169-17-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
118169-17-8
Multi CAS
No
Molecular Formula
C17H16O5
Molecular Weight
300.300000
Exact Mass
300.099774
SMILES
COC1=C(C(=C2C(=C1)C=CC3=C2C=CC(=C3OC)O)OC)O
InChI
InChI=1S/C17H16O5/c1-20-13-8-9-4-5-11-10(6-7-12(18)16(11)21-2)14(9)17(22-3)15(13)19/h4-8,18-19H,1-3H3
InChIKey
LLRLPRUFUGWYOL-UHFFFAOYSA-N
Synonyms
Denthyrsinin 2,6-Phenanthrenediol, 1,5,7-trimethoxy- 1,5,7-trimethoxyphenanthrene-2,6-diol 3,7-dihydroxy-2,4,8-trimethoxyphenanthrene CHEMBL469491

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
14
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
84.44
TPSA
68.15

LogP / Solubility

WLOGP
3.43
MLOGP
3.03
XLogP3
3.6
Consensus LogP
3.35
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.82
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.12

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
2.5

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