CAS RN: 1486-70-0

3-O-Methylquercetin

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  • Product code: starshine_CAS1486-70-0
  • Purity/Analytical Methods: >99.0%
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1486-70-0 / 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-one

Standard CAS: 1486-70-0 Multi CAS: No

Basic Information

CAS
1486-70-0
Multi CAS
No
Molecular Formula
C16H12O7
Molecular Weight
316.260000
Exact Mass
316.058303
SMILES
COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3
InChIKey
WEPBGSIAWZTEJR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
4
Molar refractivity
81.13
TPSA
120.36

LogP / Solubility

WLOGP
2.29
MLOGP
2.03
XLogP3
2.5
Consensus LogP
2.27
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
Class (SILICOS-IT)
Poorly 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
No
Log Kp (skin permeation)
-3.02

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
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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