CAS RN: 64862-96-0
Ametantrone
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS64862-96-0
- Purity/Analytical Methods: >99.0%
64862-96-0 / 1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
Basic Information
CAS
64862-96-0
Multi CAS
Yes
Molecular Formula
C22H28N4O4
Molecular Weight
412.500000
Exact Mass
412.211055
InChI
InChI=1S/C22H28N4O4/c27-13-11-23-7-9-25-17-5-6-18(26-10-8-24-12-14-28)20-19(17)21(29)15-3-1-2-4-16(15)22(20)30/h1-6,23-28H,7-14H2
InChIKey
FFGSXKJJVBXWCY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
12
H-bond acceptors
8
H-bond donors
6
Molar refractivity
116.64
TPSA
122.72
LogP / Solubility
WLOGP
0.45
MLOGP
0.42
XLogP3
1.7
Consensus LogP
0.86
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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