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CAS 141779-05-7 PUT molecular structure lightbox
CAS RN: 141779-05-7

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  • Product code: starshine_CAS141779-05-7
  • Purity/Analytical Methods: >99.0%
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141779-05-7 / 11-pyrrol-1-ylundecane-1-thiol

Standard CAS: 141779-05-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
141779-05-7
Multi CAS
No
Molecular Formula
C15H27NS
Molecular Weight
253.400000
Exact Mass
253.186421
SMILES
C1=CN(C=C1)CCCCCCCCCCCS
InChI
InChI=1S/C15H27NS/c17-15-11-7-5-3-1-2-4-6-8-12-16-13-9-10-14-16/h9-10,13-14,17H,1-8,11-12,15H2
InChIKey
JJDNIFVXOIKYCT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.73
Rotatable bonds
11
H-bond acceptors
2
H-bond donors
1
Molar refractivity
79.84
TPSA
4.93

LogP / Solubility

WLOGP
4.93
MLOGP
4.34
XLogP3
5
Consensus LogP
4.76
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.72
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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