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CAS 957011-15-3 HBF-0259 molecular structure lightbox
CAS RN: 957011-15-3

HBF-0259

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Batchno.20251114 5mg / 10mg Out of stock 5-7 business days Inquiry
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957011-15-3 / 7-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

HBF-0259 | HBF 0259 | RefChem:922751

Standard CAS: 957011-15-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
957011-15-3
Multi CAS
No
Molecular Formula
C16H12CL2FN5
Molecular Weight
364.200000
Exact Mass
363.045379
SMILES
C1C(NC2=NN=NN2C1C3=C(C=CC=C3Cl)F)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C16H12Cl2FN5/c17-10-6-4-9(5-7-10)13-8-14(24-16(20-13)21-22-23-24)15-11(18)2-1-3-12(15)19/h1-7,13-14H,8H2,(H,20,21,23)
InChIKey
BRBZPYDLUUWBCD-UHFFFAOYSA-N
Synonyms
HBF-0259 HBF 0259 RefChem:922751 HBF0259 7-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
17
Fraction Csp3
0.19
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
89.8
TPSA
55.63

LogP / Solubility

WLOGP
4.27
MLOGP
3.77
XLogP3
4.5
Consensus LogP
4.18
Log S (ESOL)
-5.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.81
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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