CAS RN: 1639422-97-1
JH-VIII-157-02
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS1639422-97-1
- Purity/Analytical Methods: >99.0%
1639422-97-1 / 2-[4-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)pyrazol-1-yl]-N,N-dimethylacetamide
Basic Information
CAS
1639422-97-1
Multi CAS
No
Molecular Formula
C28H27N5O2
Molecular Weight
465.500000
Exact Mass
465.216475
SMILES
CCC1=CC2=C(C=C1C3=CN(N=C3)CC(=O)N(C)C)C(C4=C(C2=O)C5=C(N4)C=C(C=C5)C#N)(C)C
InChI
InChI=1S/C28H27N5O2/c1-6-17-10-21-22(11-20(17)18-13-30-33(14-18)15-24(34)32(4)5)28(2,3)27-25(26(21)35)19-8-7-16(12-29)9-23(19)31-27/h7-11,13-14,31H,6,15H2,1-5H3
InChIKey
IDGNCVHQDDOPND-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
20
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
134.31
TPSA
94.78
LogP / Solubility
WLOGP
4.42
MLOGP
3.92
XLogP3
4.5
Consensus LogP
4.28
Log S (ESOL)
-5.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.84
Class (SILICOS-IT)
Insoluble
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)
-2.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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