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CAS RN: 1415839-18-7
(R)-2-isopropyl-2,3-dihydrobenzo[d]imidazo[2,1-b]thiazole
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1415839-18-7
- Purity/Analytical Methods: >99.0%
1415839-18-7 / (2R)-2-propan-2-yl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazole
Basic Information
CAS
1415839-18-7
Multi CAS
No
Molecular Formula
C12H14N2S
Molecular Weight
218.320000
Exact Mass
218.087770
SMILES
CC(C)[C@@H]1CN2C3=CC=CC=C3SC2=N1
InChI
InChI=1S/C12H14N2S/c1-8(2)9-7-14-10-5-3-4-6-11(10)15-12(14)13-9/h3-6,8-9H,7H2,1-2H3/t9-/m0/s1
InChIKey
NRFXELMCDBIMBQ-VIFPVBQESA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
65.71
TPSA
15.6
LogP / Solubility
WLOGP
2.99
MLOGP
2.64
XLogP3
2.9
Consensus LogP
2.84
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly 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)
-1.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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