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CAS 1795129-59-7 Formoterol EP Impurity F molecular structure lightbox
CAS RN: 1795129-59-7

Formoterol EP Impurity F

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Batchno.20250331 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1795129-59-7
  • Purity/Analytical Methods: >99.0%
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1795129-59-7 / N-[2-hydroxy-5-[1-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]anilino]-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]formamide

Standard CAS: 1795129-59-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1795129-59-7
Multi CAS
No
Molecular Formula
C37H46N4O6
Molecular Weight
642.800000
Exact Mass
642.341735
SMILES
CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)NC3=C(C=CC(=C3)C(CNC(C)CC4=CC=C(C=C4)OC)O)O
InChI
InChI=1S/C37H46N4O6/c1-24(17-26-5-11-30(46-3)12-6-26)38-21-34(28-9-15-35(43)32(19-28)40-23-42)41-33-20-29(10-16-36(33)44)37(45)22-39-25(2)18-27-7-13-31(47-4)14-8-27/h5-16,19-20,23-25,34,37-39,41,43-45H,17-18,21-22H2,1-4H3,(H,40,42)
InChIKey
XWHIFWOMBHPOAH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
24
Fraction Csp3
0.32
Rotatable bonds
18
H-bond acceptors
9
H-bond donors
7
Molar refractivity
185.55
TPSA
144.34

LogP / Solubility

WLOGP
5.31
MLOGP
4.73
XLogP3
4.9
Consensus LogP
4.98
Log S (ESOL)
-6.36
Class (ESOL)
Insoluble
Log S (Ali)
-8.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.41
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.87

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation] H370 (100%): Causes damage to organs [Danger Specific target organ toxicity, single exposure] H372 (100%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure] H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P260, P261, P264, P270, P271, P273, P304+P340, P308+P316, P317, P319, P321, P405, and P501 P203, P260, P264, P270, P273, P280, P301+P317, P308+P316, P318, P321, P330, P405, and P501

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