CAS RN: 18039-90-2
Trichlorotris(tetrahydrofuran)titanium(III)
Product Availability
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3 package records2 with current stock1 grade group
- Product code: LINT921183
18039-90-2 / oxolane;trichlorotitanium
Basic Information
CAS
18039-90-2
Multi CAS
No
Molecular Formula
C12H24Cl3O3Ti
Molecular Weight
370.500000
Exact Mass
369.027043
SMILES
C1CCOC1.C1CCOC1.C1CCOC1.Cl[Ti](Cl)Cl
InChI
InChI=1S/3C4H8O.3ClH.Ti/c3*1-2-4-5-3-1;;;;/h3*1-4H2;3*1H;/q;;;;;;+3/p-3
InChIKey
MIDYWIPTCYRMQF-UHFFFAOYSA-K
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
1
H-bond acceptors
3
Molar refractivity
77.72
TPSA
27.69
LogP / Solubility
WLOGP
4.46
MLOGP
3.94
XLogP3
4.46
Consensus LogP
4.29
Log S (ESOL)
-4.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.77
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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