CAS RN: 2070014-98-9

IFN alpha-IFNAR-IN-1 (hydrochloride)

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7 package records4 with current stock2 grade groups
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  • Product code: starshine_CAS2070014-98-9
  • Purity/Analytical Methods: >99.0%
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2070014-98-9 / N-methyl-1-(2-naphthalen-1-ylsulfanylphenyl)methanamine;hydrochloride

Standard CAS: 2070014-98-9 Multi CAS: No

Basic Information

CAS
2070014-98-9
Multi CAS
No
Molecular Formula
C18H18ClNS
Molecular Weight
315.900000
Exact Mass
315.084848
SMILES
CNCC1=CC=CC=C1SC2=CC=CC3=CC=CC=C32.Cl
InChI
InChI=1S/C18H17NS.ClH/c1-19-13-15-8-3-5-11-17(15)20-18-12-6-9-14-7-2-4-10-16(14)18;/h2-12,19H,13H2,1H3;1H
InChIKey
QTESJCPDPNGOLF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
16
Fraction Csp3
0.11
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
94.52
TPSA
12.03

LogP / Solubility

WLOGP
5.13
MLOGP
4.53
XLogP3
5.13
Consensus LogP
4.93
Log S (ESOL)
-5.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.45
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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