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CAS 1088991-73-4 MK 6096 molecular structure lightbox
CAS RN: 1088991-73-4

MK 6096

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  • Product code: starshine_CAS1088991-73-4
  • Purity/Analytical Methods: >99.0%
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1088991-73-4 / [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone

SCHEMBL1716875 | SB16995 | DA-47950

Standard CAS: 1088991-73-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1088991-73-4
Multi CAS
Yes
Molecular Formula
C24H25FN4O2
Molecular Weight
420.500000
Exact Mass
420.196154
SMILES
C[C@@H]1CC[C@H](CN1C(=O)C2=C(C=CC(=C2)C)C3=NC=CC=N3)COC4=NC=C(C=C4)F
InChI
InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1
InChIKey
NPFDWHQSDBWQLH-QZTJIDSGSA-N
Synonyms
SCHEMBL1716875 SB16995 DA-47950

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
115.12
TPSA
68.21

LogP / Solubility

WLOGP
4.31
MLOGP
3.82
XLogP3
3.9
Consensus LogP
4.01
Log S (ESOL)
-5.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.57
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H336 (100%): May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects] H360 (100%): May damage fertility or the unborn child [Danger Reproductive toxicity] H372 (100%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P203, P260, P261, P264, P270, P271, P280, P301+P317, P304+P340, P318, P319, P330, P403+P233, P405, and P501

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