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CAS 160492-56-8 Osanetant molecular structure lightbox
CAS RN: 160492-56-8

Osanetant

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  • Product code: starshine_CAS160492-56-8
  • Purity/Analytical Methods: >99.0%
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160492-56-8 / N-[1-[3-[(3R)-1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-N-methylacetamide

Standard CAS: 160492-56-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
160492-56-8
Multi CAS
No
Molecular Formula
C35H41Cl2N3O2
Molecular Weight
606.600000
Exact Mass
605.257583
SMILES
CC(=O)N(C)C1(CCN(CC1)CCC[C@@]2(CCCN(C2)C(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl)C5=CC=CC=C5
InChI
InChI=1S/C35H41Cl2N3O2/c1-27(41)38(2)35(29-13-7-4-8-14-29)19-23-39(24-20-35)21-9-17-34(30-15-16-31(36)32(37)25-30)18-10-22-40(26-34)33(42)28-11-5-3-6-12-28/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3/t34-/m0/s1
InChIKey
DZOJBGLFWINFBF-UMSFTDKQSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
18
Fraction Csp3
0.43
Rotatable bonds
8
H-bond acceptors
3
Molar refractivity
171.19
TPSA
43.86

LogP / Solubility

WLOGP
7.42
MLOGP
6.58
XLogP3
7
Consensus LogP
7
Log S (ESOL)
-8.06
Class (ESOL)
Insoluble
Log S (Ali)
-9.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.72
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.15

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501

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