CAS RN: 193273-69-7
CaproMorelin Tartrate
Product Availability
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6 package records5 with current stock1 grade group
- Product code: starshine_CAS193273-69-7
- Purity/Analytical Methods: >99.0%
193273-69-7 / N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;(2R,3R)-2,3-dihydroxybutanedioic acid
Basic Information
CAS
193273-69-7
Multi CAS
No
Molecular Formula
C32H41N5O10
Molecular Weight
655.700000
Exact Mass
655.285343
SMILES
CC(C)(C(=O)N[C@H](COCC1=CC=CC=C1)C(=O)N2CCC3=NN(C(=O)[C@@]3(C2)CC4=CC=CC=C4)C)N.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
InChI
InChI=1S/C28H35N5O4.C4H6O6/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20;5-1(3(7)8)2(6)4(9)10/h4-13,22H,14-19,29H2,1-3H3,(H,30,35);1-2,5-6H,(H,7,8)(H,9,10)/t22-,28-;1-,2-/m11/s1
InChIKey
MJGRJCMGMFLOET-MYPSAZMDSA-N
Computed Properties
Structural Parameters
Heavy atom count
47
Aromatic heavy atom count
12
Fraction Csp3
0.44
Rotatable bonds
12
H-bond acceptors
10
H-bond donors
6
Molar refractivity
167.56
TPSA
232.39
LogP / Solubility
WLOGP
-0.41
MLOGP
-0.3
XLogP3
-0.41
Consensus LogP
-0.37
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.02
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.01
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5
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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