CAS RN: 1214900-71-6
6-aMino-2,3-dihydro-3,3-diMethyl-1H-Isoindol-1-one
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS1214900-71-6
- Purity/Analytical Methods: >99.0%
1214900-71-6 / 6-amino-3,3-dimethyl-2H-isoindol-1-one
Basic Information
CAS
1214900-71-6
Multi CAS
No
Molecular Formula
C10H12N2O
Molecular Weight
176.210000
Exact Mass
176.094963
SMILES
CC1(C2=C(C=C(C=C2)N)C(=O)N1)C
InChI
InChI=1S/C10H12N2O/c1-10(2)8-4-3-6(11)5-7(8)9(13)12-10/h3-5H,11H2,1-2H3,(H,12,13)
InChIKey
CNEOSDMZQDEVKJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
51.35
TPSA
55.12
LogP / Solubility
WLOGP
1.25
MLOGP
1.09
XLogP3
0.7
Consensus LogP
1.01
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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