CAS RN: 186953-56-0
PAFURAMIDINE
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS186953-56-0
- Purity/Analytical Methods: >99.0%
186953-56-0 / N'-methoxy-4-[5-[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide
Basic Information
CAS
186953-56-0
Multi CAS
No
Molecular Formula
C20H20N4O3
Molecular Weight
364.400000
Exact Mass
364.153541
SMILES
CO/N=C(\N)/C1=CC=C(C=C1)C2=CC=C(O2)C3=CC=C(C=C3)/C(=N/OC)/N
InChI
InChI=1S/C20H20N4O3/c1-25-23-19(21)15-7-3-13(4-8-15)17-11-12-18(27-17)14-5-9-16(10-6-14)20(22)24-26-2/h3-12H,1-2H3,(H2,21,23)(H2,22,24)
InChIKey
UKOQVLAXCBRRGH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
17
Fraction Csp3
0.1
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
105.05
TPSA
108.36
LogP / Solubility
WLOGP
3.15
MLOGP
2.79
XLogP3
3.2
Consensus LogP
3.05
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.36
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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