CAS RN: 148869-05-0
YM 511
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- Product code: starshine_CAS148869-05-0
- Purity/Analytical Methods: >99.0%
148869-05-0 / 4-[(4-bromophenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
Basic Information
CAS
148869-05-0
Multi CAS
No
Molecular Formula
C16H12BrN5
Molecular Weight
354.200000
Exact Mass
353.027610
SMILES
C1=CC(=CC=C1CN(C2=CC=C(C=C2)C#N)N3C=NN=C3)Br
InChI
InChI=1S/C16H12BrN5/c17-15-5-1-14(2-6-15)10-22(21-11-19-20-12-21)16-7-3-13(9-18)4-8-16/h1-8,11-12H,10H2
InChIKey
GGPPBTSXFROGAE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
17
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
86.9
TPSA
57.74
LogP / Solubility
WLOGP
3.38
MLOGP
2.99
XLogP3
3.4
Consensus LogP
3.26
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.25
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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