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CAS 90300-22-4 5,6-dichloro-2-phenyl-1H-benzo[d]imidazole molecular structure lightbox
CAS RN: 90300-22-4

5,6-dichloro-2-phenyl-1H-benzo[d]imidazole

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90300-22-4 / 5,6-dichloro-2-phenyl-1H-benzimidazole

5,6-Dichloro-2-phenyl-1H-benzimidazole | DTXSID00523441 | RefChem:298594

Standard CAS: 90300-22-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
90300-22-4
Multi CAS
No
Molecular Formula
C13H8CL2N2
Molecular Weight
263.120000
Exact Mass
262.006454
SMILES
C1=CC=C(C=C1)C2=NC3=CC(=C(C=C3N2)Cl)Cl
InChI
InChI=1S/C13H8Cl2N2/c14-9-6-11-12(7-10(9)15)17-13(16-11)8-4-2-1-3-5-8/h1-7H,(H,16,17)
InChIKey
LDHXJLVUWJLSOZ-UHFFFAOYSA-N
Synonyms
5,6-Dichloro-2-phenyl-1H-benzimidazole DTXSID00523441 RefChem:298594 DTXCID00474247 SCHEMBL9000174

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
15
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
71.55
TPSA
28.68

LogP / Solubility

WLOGP
4.54
MLOGP
4
XLogP3
4.7
Consensus LogP
4.41
Log S (ESOL)
-4.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.26
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.1

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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