CAS RN: 1239358-85-0
NS-018 (hydrochloride)
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS1239358-85-0
- Purity/Analytical Methods: >99.0%
1239358-85-0 / 6-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-2-N-pyrazin-2-ylpyridine-2,6-diamine;hydrochloride
Basic Information
CAS
1239358-85-0
Multi CAS
No
Molecular Formula
C21H21ClFN7
Molecular Weight
425.900000
Exact Mass
425.153100
SMILES
C[C@@H](C1=CC=C(C=C1)F)NC2=CC(=CC(=N2)NC3=NC=CN=C3)C4=CN(N=C4)C.Cl
InChI
InChI=1S/C21H20FN7.ClH/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21;/h3-14H,1-2H3,(H2,24,26,27,28);1H/t14-;/m0./s1
InChIKey
XFNVGPXGVAXXSH-UQKRIMTDSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
23
Fraction Csp3
0.14
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
2
Molar refractivity
117.44
TPSA
80.55
LogP / Solubility
WLOGP
4.75
MLOGP
4.21
XLogP3
4.75
Consensus LogP
4.57
Log S (ESOL)
-5.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.09
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)
-1.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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