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CAS 108335-06-4 moscatin molecular structure lightbox
CAS RN: 108335-06-4

moscatin

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  • Product code: starshine_CAS108335-06-4
  • Purity/Analytical Methods: >99.0%
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108335-06-4 / 4-methoxyphenanthrene-2,5-diol

Moscatin | 4-methoxyphenanthrene-2,5-diol | FUC1N75GST

Standard CAS: 108335-06-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
108335-06-4
Multi CAS
Yes
Molecular Formula
C15H12O3
Molecular Weight
240.250000
Exact Mass
240.078644
SMILES
COC1=C2C(=CC(=C1)O)C=CC3=C2C(=CC=C3)O
InChI
InChI=1S/C15H12O3/c1-18-13-8-11(16)7-10-6-5-9-3-2-4-12(17)14(9)15(10)13/h2-8,16-17H,1H3
InChIKey
LVOCAIKGDCMNNK-UHFFFAOYSA-N
Synonyms
Moscatin 4-methoxyphenanthrene-2,5-diol FUC1N75GST 2,5-Phenanthrenediol, 4-methoxy- DTXSID90148506

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
14
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
71.34
TPSA
49.69

LogP / Solubility

WLOGP
3.41
MLOGP
3.01
XLogP3
3.7
Consensus LogP
3.37
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
Class (SILICOS-IT)
Slightly 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)
-1.76

Drug-likeness / Medicinal Chemistry

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

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