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CAS 133208-93-2 NO-1886 molecular structure lightbox
CAS RN: 133208-93-2

NO-1886

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  • Product code: starshine_CAS133208-93-2
  • Purity/Analytical Methods: >99.0%
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133208-93-2 / N-(4-bromo-2-cyanophenyl)-4-(diethoxyphosphorylmethyl)benzamide

Standard CAS: 133208-93-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
133208-93-2
Multi CAS
No
Molecular Formula
C19H20BrN2O4P
Molecular Weight
451.200000
Exact Mass
450.034410
SMILES
CCOP(=O)(CC1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)Br)C#N)OCC
InChI
InChI=1S/C19H20BrN2O4P/c1-3-25-27(24,26-4-2)13-14-5-7-15(8-6-14)19(23)22-18-10-9-17(20)11-16(18)12-21/h5-11H,3-4,13H2,1-2H3,(H,22,23)
InChIKey
KPRTURMJVWXURQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
1
Molar refractivity
107.81
TPSA
88.42

LogP / Solubility

WLOGP
5.34
MLOGP
4.73
XLogP3
3.5
Consensus LogP
4.52
Log S (ESOL)
-5.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.98
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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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