CAS RN: 1572583-29-9
Teneligliptin Hydrobromide Hydrate
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: starshine_CAS1572583-29-9
- Purity/Analytical Methods: >99.0%
1572583-29-9 / bis([(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone);hydrate;pentahydrobromide
Basic Information
CAS
1572583-29-9
Multi CAS
No
Molecular Formula
C44H67Br5N12O3S2
Molecular Weight
1275.700000
Exact Mass
1274.077640
SMILES
CC1=NN(C(=C1)N2CCN(CC2)[C@H]3C[C@H](NC3)C(=O)N4CCSC4)C5=CC=CC=C5.CC1=NN(C(=C1)N2CCN(CC2)[C@H]3C[C@H](NC3)C(=O)N4CCSC4)C5=CC=CC=C5.O.Br.Br.Br.Br.Br
InChI
InChI=1S/2C22H30N6OS.5BrH.H2O/c2*1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27;;;;;;/h2*2-6,13,19-20,23H,7-12,14-16H2,1H3;5*1H;1H2/t2*19-,20-;;;;;;/m00....../s1
InChIKey
NQPRXLXVOBOTGT-KSLCDFCZSA-N
Computed Properties
Structural Parameters
Heavy atom count
66
Aromatic heavy atom count
22
Fraction Csp3
0.55
Rotatable bonds
8
H-bond acceptors
14
H-bond donors
2
Molar refractivity
297.87
TPSA
144.78
LogP / Solubility
WLOGP
5.2
MLOGP
4.7
XLogP3
5.2
Consensus LogP
5.03
Log S (ESOL)
-10.74
Class (ESOL)
Insoluble
Log S (Ali)
-13.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.23
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-6.81
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Customers Also Viewed
-
-
2-((4-methoxynaphthalen-2-yl)amino)-5-nitrobenzoic acid
- CAS RN: 1572936-83-4
- Product Code: starshine_CAS1572936-83-4
- Purity/Analytical method: >99.0%
-
[1,1′-Biphenyl]-4-propanol, β-amino-, (βR)- (hydrochloride)
- CAS RN: 1573000-33-5
- Product Code: starshine_CAS1573000-33-5
- Purity/Analytical method: >99.0%
-
5-amino-2-(3-methylbutanoyl)isoxazol-3(2H)-one
- CAS RN: 1573547-55-3
- Product Code: SSC-066378
-
(2-amino-2-adamantyl)acetic acid
- CAS RN: 1573548-14-7
- Product Code: starshine_CAS1573548-14-7
- Purity/Analytical method: >99.0%
-
(1-methoxycyclopropyl)methanamine hydrochloride
- CAS RN: 1574118-00-5
- Product Code: SSC-066396
![CAS 1573000-33-5 [1,1′-Biphenyl]-4-propanol, β-amino-, (βR)- (hydrochloride) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1573000-33-5.gif)
