CAS RN: 167305-00-2
OMAPATRILAT
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250725 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS167305-00-2
- Purity/Analytical Methods: >99.0%
167305-00-2 / (4S,7S,10aS)-5-oxo-4-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid
Basic Information
CAS
167305-00-2
Multi CAS
No
Molecular Formula
C19H24N2O4S2
Molecular Weight
408.500000
Exact Mass
408.117750
SMILES
C1C[C@H](N2[C@H](C1)SCC[C@@H](C2=O)NC(=O)[C@H](CC3=CC=CC=C3)S)C(=O)O
InChI
InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1
InChIKey
LVRLSYPNFFBYCZ-VGWMRTNUSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
107.83
TPSA
86.71
LogP / Solubility
WLOGP
1.94
MLOGP
1.73
XLogP3
2.8
Consensus LogP
2.16
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.53
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
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, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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