CAS RN: 733767-34-5
NSC 23766 TETRAHYDROCHLORIDE
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5 package records3 with current stock1 grade group
- Product code: starshine_CAS733767-34-5
- Purity/Analytical Methods: >99.0%
733767-34-5 / 6-N-[2-[5-(diethylamino)pentan-2-ylamino]-6-methylpyrimidin-4-yl]-2-methylquinoline-4,6-diamine
Basic Information
CAS
733767-34-5
Multi CAS
Yes
Molecular Formula
C24H35N7
Molecular Weight
421.600000
Exact Mass
421.295394
InChI
InChI=1S/C24H35N7/c1-6-31(7-2)12-8-9-16(3)27-24-28-18(5)14-23(30-24)29-19-10-11-22-20(15-19)21(25)13-17(4)26-22/h10-11,13-16H,6-9,12H2,1-5H3,(H2,25,26)(H2,27,28,29,30)
InChIKey
DEFBCZWQLILOJF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
16
Fraction Csp3
0.46
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
3
Molar refractivity
131.05
TPSA
91.99
LogP / Solubility
WLOGP
4.89
MLOGP
4.33
XLogP3
4.7
Consensus LogP
4.64
Log S (ESOL)
-5.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.66
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-1.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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