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CAS 624733-88-6 MK-0812 molecular structure lightbox
CAS RN: 624733-88-6

MK-0812

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3 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS624733-88-6
  • Purity/Analytical Methods: >99.0%
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624733-88-6 / [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

Standard CAS: 624733-88-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
624733-88-6
Multi CAS
Yes
Molecular Formula
C24F3H34N3O3
Molecular Weight
469.500000
Exact Mass
469.255226
InChI
InChI=1S/C24H34F3N3O3/c1-15(2)23(7-4-18(11-23)29-20-6-9-33-14-21(20)32-3)22(31)30-8-5-19-16(13-30)10-17(12-28-19)24(25,26)27/h10,12,15,18,20-21,29H,4-9,11,13-14H2,1-3H3/t18-,20+,21-,23+/m1/s1
InChIKey
MTMDXAIUENDNDL-RJSMDTJLSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.75
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
116.43
TPSA
63.69

LogP / Solubility

WLOGP
3.57
MLOGP
3.18
XLogP3
2.7
Consensus LogP
3.15
Log S (ESOL)
-4.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.28
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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