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CAS 1610516-67-0 ML318 molecular structure lightbox
CAS RN: 1610516-67-0

ML318

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  • Product code: starshine_CAS1610516-67-0
  • Purity/Analytical Methods: >99.0%
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1610516-67-0 / 2-(4-fluorophenyl)-2-[6-(trifluoromethyl)-2-pyridinyl]acetonitrile

Standard CAS: 1610516-67-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1610516-67-0
Multi CAS
No
Molecular Formula
C14H8F4N2
Molecular Weight
280.220000
Exact Mass
280.062361
SMILES
C1=CC(=NC(=C1)C(F)(F)F)C(C#N)C2=CC=C(C=C2)F
InChI
InChI=1S/C14H8F4N2/c15-10-6-4-9(5-7-10)11(8-19)12-2-1-3-13(20-12)14(16,17)18/h1-7,11H
InChIKey
DXQNDKQUHKVTTC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
63.1
TPSA
36.68

LogP / Solubility

WLOGP
3.89
MLOGP
3.44
XLogP3
3.3
Consensus LogP
3.54
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.95
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-1.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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