CAS RN: 85371-64-8
Pinacidil
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS85371-64-8
- Purity/Analytical Methods: >99.0%
85371-64-8 / 1-cyano-2-(3,3-dimethylbutan-2-yl)-3-pyridin-4-ylguanidine;hydrate
Basic Information
CAS
85371-64-8
Multi CAS
Yes
Molecular Formula
C13H21N5O
Molecular Weight
263.340000
Exact Mass
263.174610
InChI
InChI=1S/C13H19N5.H2O/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11;/h5-8,10H,1-4H3,(H2,15,16,17,18);1H2
InChIKey
AFJCNBBHEVLGCZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
76.57
TPSA
104.6
LogP / Solubility
WLOGP
1.53
MLOGP
1.35
XLogP3
1.53
Consensus LogP
1.47
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
Class (SILICOS-IT)
Moderately 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)
-3.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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