CAS RN: 62570-50-7
1-amino-4-(ethylamino)-9,10-dihydro-9,10-dioxoanthracene-2-carbonitrile
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS62570-50-7
- Purity/Analytical Methods: >99.0%
62570-50-7 / 1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-carbonitrile
Basic Information
CAS
62570-50-7
Multi CAS
Yes
Molecular Formula
C17H13N3O2
Molecular Weight
291.300000
Exact Mass
291.100777
InChI
InChI=1S/C17H13N3O2/c1-2-20-12-7-9(8-18)15(19)14-13(12)16(21)10-5-3-4-6-11(10)17(14)22/h3-7,20H,2,19H2,1H3
InChIKey
ATXPWKWYLDEURI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
83.04
TPSA
95.98
LogP / Solubility
WLOGP
2.35
MLOGP
2.08
XLogP3
3.4
Consensus LogP
2.61
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
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)
-2.83
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
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