CAS RN: 20925-85-3
Pentachlorobenzonitrile
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS20925-85-3
- Purity/Analytical Methods: >99.0%
20925-85-3 / 2,3,4,5,6-pentachlorobenzonitrile
Basic Information
CAS
20925-85-3
Multi CAS
No
Molecular Formula
C7Cl5N
Molecular Weight
275.300000
Exact Mass
274.844387
SMILES
C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C7Cl5N/c8-3-2(1-13)4(9)6(11)7(12)5(3)10
InChIKey
INICGXSKJYKEIV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
H-bond acceptors
1
Molar refractivity
56.21
TPSA
23.79
LogP / Solubility
WLOGP
4.83
MLOGP
4.26
XLogP3
3.8
Consensus LogP
4.3
Log S (ESOL)
-4.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.45
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.97
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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