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CAS 12007-99-7 CALCIUM BORIDE molecular structure lightbox
CAS RN: 12007-99-7

CALCIUM BORIDE

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  • Product code: starshine_CAS12007-99-7
  • Purity/Analytical Methods: >99.0%
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12007-99-7 / calcium 2,3,5,6-tetrabora-1,4-diboranuidapentacyclo[3.1.0.01,3.02,4.04,6]hexane

Calcium boride (CaB6), (OC-6-11)- | EINECS 234-525-3 | RefChem:573415

Standard CAS: 12007-99-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
12007-99-7
Multi CAS
No
Molecular Formula
B6Ca
Molecular Weight
105.000000
Exact Mass
105.022054
SMILES
B12B3[B-]14B5[B-]23B45.[Ca+2]
InChI
InChI=1S/B6.Ca/c1-2-5(1)3-4(5)6(1,2)3;/q-2;+2
InChIKey
AWVIDOFQNLOVRC-UHFFFAOYSA-N
Synonyms
Calcium boride (CaB6), (OC-6-11)- EINECS 234-525-3 RefChem:573415 Calcium boride MFCD00148904

Computed Properties

Structural Parameters

Heavy atom count
7
H-bond acceptors
2
Molar refractivity
40.28
TPSA
0.0000

LogP / Solubility

WLOGP
-2.67
MLOGP
-2.36
XLogP3
-2.67
Consensus LogP
-2.57
Log S (ESOL)
1.19
Class (ESOL)
Highly soluble
Log S (Ali)
1.5
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.87
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.25

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
4

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