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CAS 21655-84-5 HARMAN HYDROCHLORIDE molecular structure lightbox
CAS RN: 21655-84-5

HARMAN HYDROCHLORIDE

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5 package records0 with current stock1 grade group
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  • Product code: starshine_CAS21655-84-5
  • Purity/Analytical Methods: >99.0%
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21655-84-5 / 1-methyl-9H-pyrido[3,4-b]indole;hydrochloride

Standard CAS: 21655-84-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21655-84-5
Multi CAS
No
Molecular Formula
C12H11ClN2
Molecular Weight
218.680000
Exact Mass
218.061076
SMILES
CC1=NC=CC2=C1NC3=CC=CC=C23.Cl
InChI
InChI=1S/C12H10N2.ClH/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12;/h2-7,14H,1H3;1H
InChIKey
COVNOIRYDKHLJD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
13
Fraction Csp3
0.08
H-bond acceptors
1
H-bond donors
1
Molar refractivity
65.58
TPSA
28.68

LogP / Solubility

WLOGP
3.45
MLOGP
3.04
XLogP3
3.45
Consensus LogP
3.31
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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