CAS RN: 62442-61-9
4′-AMINOMETHYLTRIOXSALEN HYDROCHLORIDE
Product Availability
Available package options are listed below.
2 package records2 with current stock
- Product code: starshine_CAS62442-61-9
- Purity/Analytical Methods: >99.0%
62442-61-9 / 3-(aminomethyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one;hydrochloride
Basic Information
CAS
62442-61-9
Multi CAS
Yes
Molecular Formula
C15H16CLNO3
Molecular Weight
293.740000
Exact Mass
293.081871
InChI
InChI=1S/C15H15NO3.ClH/c1-7-4-13(17)19-14-8(2)15-11(5-10(7)14)12(6-16)9(3)18-15;/h4-5H,6,16H2,1-3H3;1H
InChIKey
HAWQZPVGCLHOBD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
13
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
81.61
TPSA
69.37
LogP / Solubility
WLOGP
3.34
MLOGP
2.95
XLogP3
3.34
Consensus LogP
3.21
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.14
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
1.5
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- Product Code: starshine_CAS62455-70-3
- Purity/Analytical method: >99.0%
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