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CAS 261901-57-9 SB269970 HCl molecular structure lightbox
CAS RN: 261901-57-9

SB269970 HCl

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Batchno.20251206 1mg / 5mg / 10mg / 50mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS261901-57-9
  • Purity/Analytical Methods: >99.0%
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261901-57-9 / 3-[(2R)-2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]sulfonylphenol;hydrochloride

Standard CAS: 261901-57-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
261901-57-9
Multi CAS
No
Molecular Formula
C18H29ClN2O3S
Molecular Weight
389.000000
Exact Mass
388.158742
SMILES
CC1CCN(CC1)CC[C@H]2CCCN2S(=O)(=O)C3=CC=CC(=C3)O.Cl
InChI
InChI=1S/C18H28N2O3S.ClH/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18;/h2,5-6,14-16,21H,3-4,7-13H2,1H3;1H/t16-;/m1./s1
InChIKey
XQCJOYZLWFNDIO-PKLMIRHRSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
101.72
TPSA
60.85

LogP / Solubility

WLOGP
3.09
MLOGP
2.74
XLogP3
3.09
Consensus LogP
2.97
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.35
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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