CAS RN: 200815-49-2
Arformoterol tartrate
Product Availability
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6 package records6 with current stock1 grade group
- Product code: LINA823885
200815-49-2 / (2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide
Basic Information
CAS
200815-49-2
Multi CAS
No
Molecular Formula
C23H30N2O10
Molecular Weight
494.500000
Exact Mass
494.190045
SMILES
C[C@H](CC1=CC=C(C=C1)OC)NC[C@@H](C2=CC(=C(C=C2)O)NC=O)O.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
InChI
InChI=1S/C19H24N2O4.C4H6O6/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-1(3(7)8)2(6)4(9)10/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2,5-6H,(H,7,8)(H,9,10)/t13-,19+;1-,2-/m11/s1
InChIKey
FCSXYHUNDAXDRH-OKMNHOJOSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
12
H-bond acceptors
9
H-bond donors
8
Molar refractivity
124.2
TPSA
205.88
LogP / Solubility
WLOGP
0.1
MLOGP
0.12
XLogP3
0.1
Consensus LogP
0.11
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.4
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)
-5.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
Safety & Transport
Pictogram(s)
Acute Toxic
Irritant
Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H330 (33.3%): Fatal if inhaled [Danger Acute toxicity, inhalation]
H331 (33.3%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P203, P233, P260, P261, P264, P264+P265, P270, P271, P273, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P318, P319, P320, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501
