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CAS 1282041-94-4 DSM265 molecular structure lightbox
CAS RN: 1282041-94-4

DSM265

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  • Product code: starshine_CAS1282041-94-4
  • Purity/Analytical Methods: >99.0%
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1282041-94-4 / 2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-lambda6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

Standard CAS: 1282041-94-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1282041-94-4
Multi CAS
No
Molecular Formula
C14H12F7N5S
Molecular Weight
415.330000
Exact Mass
415.070164
SMILES
CC1=NC2=NC(=NN2C(=C1)NC3=CC=C(C=C3)S(F)(F)(F)(F)F)C(C)(F)F
InChI
InChI=1S/C14H12F7N5S/c1-8-7-11(26-13(22-8)24-12(25-26)14(2,15)16)23-9-3-5-10(6-4-9)27(17,18,19,20)21/h3-7,23H,1-2H3
InChIKey
OIZSVTOIBNSVOS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.21
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
86.21
TPSA
55.11

LogP / Solubility

WLOGP
5.95
MLOGP
5.26
XLogP3
6.5
Consensus LogP
5.9
Log S (ESOL)
-6.31
Class (ESOL)
Insoluble
Log S (Ali)
-7.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.77
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.03

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H360 (100%): May damage fertility or the unborn child [Danger Reproductive toxicity]
Precautionary Statement Codes
P203, P264, P264+P265, P280, P302+P352, P305+P351+P338, P318, P321, P332+P317, P337+P317, P362+P364, P405, and P501

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