CAS RN: 187585-11-1
3,3′-Diamino-4′-methoxyflavone
Product Availability
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5 package records4 with current stock1 grade group
- Product code: starshine_CAS187585-11-1
- Purity/Analytical Methods: >99.0%
187585-11-1 / 3-amino-2-(3-amino-4-methoxyphenyl)chromen-4-one
Basic Information
CAS
187585-11-1
Multi CAS
No
Molecular Formula
C16H14N2O3
Molecular Weight
282.290000
Exact Mass
282.100442
SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)N)N
InChI
InChI=1S/C16H14N2O3/c1-20-13-7-6-9(8-11(13)17)16-14(18)15(19)10-4-2-3-5-12(10)21-16/h2-8H,17-18H2,1H3
InChIKey
HSRUZXHIEFFBHR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
83.3
TPSA
91.48
LogP / Solubility
WLOGP
2.63
MLOGP
2.33
XLogP3
2
Consensus LogP
2.32
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.57
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
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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