CAS RN: 1218918-62-7
MK-7246
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS1218918-62-7
- Purity/Analytical Methods: >99.0%
1218918-62-7 / 2-[(7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
Basic Information
CAS
1218918-62-7
Multi CAS
No
Molecular Formula
C21H21FN2O4S
Molecular Weight
416.500000
Exact Mass
416.120606
SMILES
CN([C@@H]1CCC2=C(C3=CC=CC=C3N2C1)CC(=O)O)S(=O)(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C21H21FN2O4S/c1-23(29(27,28)16-9-6-14(22)7-10-16)15-8-11-20-18(12-21(25)26)17-4-2-3-5-19(17)24(20)13-15/h2-7,9-10,15H,8,11-13H2,1H3,(H,25,26)/t15-/m1/s1
InChIKey
JTCAGRAKUAAYDY-OAHLLOKOSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
15
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
106.74
TPSA
79.61
LogP / Solubility
WLOGP
3.04
MLOGP
2.7
XLogP3
2.8
Consensus LogP
2.85
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
Class (SILICOS-IT)
Slightly soluble
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)
-3.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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![CAS 1218942-37-0 2-(2-Chlorophenyl)-4-(3-(diMethylaMino)phenyl)-5-Methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1218942-37-0.gif)
