CAS RN: 1314118-92-7
MK2-IN-1
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS1314118-92-7
- Purity/Analytical Methods: >99.0%
1314118-92-7 / 5-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide
Basic Information
CAS
1314118-92-7
Multi CAS
No
Molecular Formula
C27H25ClN4O2
Molecular Weight
473.000000
Exact Mass
472.166604
SMILES
C1CN(CCN1)C2=CC=C(C=C2)N(CC3=CC=CC=N3)C(=O)C4=CC=C(O4)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C27H25ClN4O2/c28-21-6-4-20(5-7-21)25-12-13-26(34-25)27(33)32(19-22-3-1-2-14-30-22)24-10-8-23(9-11-24)31-17-15-29-16-18-31/h1-14,29H,15-19H2
InChIKey
LIPNXDIBECKOMJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
23
Fraction Csp3
0.19
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
135.43
TPSA
61.61
LogP / Solubility
WLOGP
5.25
MLOGP
4.65
XLogP3
4.6
Consensus LogP
4.83
Log S (ESOL)
-6.19
Class (ESOL)
Insoluble
Log S (Ali)
-7.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.81
Class (SILICOS-IT)
Insoluble
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)
-1.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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