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CAS 1992047-64-9 MS023 dihydrochloride molecular structure lightbox
CAS RN: 1992047-64-9

MS023 dihydrochloride

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8 package records7 with current stock2 grade groups
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  • Product code: starshine_CAS1992047-64-9
  • Purity/Analytical Methods: >99.0%
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1992047-64-9 / N'-methyl-N'-[[4-(4-propan-2-yloxyphenyl)-1H-pyrrol-3-yl]methyl]ethane-1,2-diamine;dihydrochloride

Standard CAS: 1992047-64-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1992047-64-9
Multi CAS
No
Molecular Formula
C17H27Cl2N3O
Molecular Weight
360.300000
Exact Mass
359.153118
SMILES
CC(C)OC1=CC=C(C=C1)C2=CNC=C2CN(C)CCN.Cl.Cl
InChI
InChI=1S/C17H25N3O.2ClH/c1-13(2)21-16-6-4-14(5-7-16)17-11-19-10-15(17)12-20(3)9-8-18;;/h4-7,10-11,13,19H,8-9,12,18H2,1-3H3;2*1H
InChIKey
HCNXCUFNZWGILO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.41
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
2
Molar refractivity
101.88
TPSA
54.28

LogP / Solubility

WLOGP
3.7
MLOGP
3.28
XLogP3
3.7
Consensus LogP
3.56
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.92
Class (SILICOS-IT)
Slightly soluble

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
Yes
Log Kp (skin permeation)
-2.29

Drug-likeness / Medicinal Chemistry

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

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