![CAS 1278522-47-6 3,7-dichloro-5,5-dimethyl-5H-dibenzo[b,f]silepine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1278522-47-6.gif)
CAS RN: 1278522-47-6
3,7-dichloro-5,5-dimethyl-5H-dibenzo[b,f]silepine
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1278522-47-6
- Purity/Analytical Methods: >99.0%
1278522-47-6 / 2,9-dichloro-11,11-dimethylbenzo[b][1]benzosilepine
Basic Information
CAS
1278522-47-6
Multi CAS
No
Molecular Formula
C16H14Cl2Si
Molecular Weight
305.300000
Exact Mass
304.024182
SMILES
C[Si]1(C2=C(C=CC3=C1C=C(C=C3)Cl)C=CC(=C2)Cl)C
InChI
InChI=1S/C16H14Cl2Si/c1-19(2)15-9-13(17)7-5-11(15)3-4-12-6-8-14(18)10-16(12)19/h3-10H,1-2H3
InChIKey
ZCFKMDXIQYMYBF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.12
Molar refractivity
88.58
TPSA
0.0000
LogP / Solubility
WLOGP
4.3
MLOGP
3.8
XLogP3
4.3
Consensus LogP
4.13
Log S (ESOL)
-4.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.21
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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