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CAS 1293281-49-8 JNJ-42847922 molecular structure lightbox
CAS RN: 1293281-49-8

JNJ-42847922

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  • Product code: starshine_CAS1293281-49-8
  • Purity/Analytical Methods: >99.0%
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1293281-49-8 / [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone

Standard CAS: 1293281-49-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1293281-49-8
Multi CAS
No
Molecular Formula
C21H22FN7O
Molecular Weight
407.400000
Exact Mass
407.186987
SMILES
CC1=CC(=NC(=N1)N2CC3CN(CC3C2)C(=O)C4=C(C=CC=C4F)N5N=CC=N5)C
InChI
InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3
InChIKey
SQOCEMCKYDVLMM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
17
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
7
Molar refractivity
107.92
TPSA
80.04

LogP / Solubility

WLOGP
2.02
MLOGP
1.8
XLogP3
2.8
Consensus LogP
2.21
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.35
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)
-3.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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