CAS RN: 1392307-42-4
3′,4′-Dihydroxy-2-O-Methylanigorufone
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1392307-42-4
- Purity/Analytical Methods: >99.0%
1392307-42-4 / 9-(3,4-dihydroxyphenyl)-2-methoxyphenalen-1-one
Basic Information
CAS
1392307-42-4
Multi CAS
No
Molecular Formula
C20H14O4
Molecular Weight
318.300000
Exact Mass
318.089209
SMILES
COC1=CC2=CC=CC3=C2C(=C(C=C3)C4=CC(=C(C=C4)O)O)C1=O
InChI
InChI=1S/C20H14O4/c1-24-17-10-13-4-2-3-11-5-7-14(19(18(11)13)20(17)23)12-6-8-15(21)16(22)9-12/h2-10,21-22H,1H3
InChIKey
SBGZHCKQMDLHHL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
16
Fraction Csp3
0.05
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
92.03
TPSA
66.76
LogP / Solubility
WLOGP
4.1
MLOGP
3.62
XLogP3
4.3
Consensus LogP
4.01
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.37
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.75
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
3
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