CAS RN: 2095596-44-2
Nintedanib Impurity L
Product Availability
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- Product code: starshine_CAS2095596-44-2
- Purity/Analytical Methods: >99.0%
2095596-44-2 / methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxylate
Basic Information
CAS
2095596-44-2
Multi CAS
No
Molecular Formula
C31H33N5O4
Molecular Weight
539.600000
Exact Mass
539.253255
SMILES
CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=C(C=C5)C(=O)OC)O
InChI
InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-19-22(31(39)40-3)9-14-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3
InChIKey
XIMRJNBUWJTLAL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
21
Fraction Csp3
0.26
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
2
Molar refractivity
156.83
TPSA
101.47
LogP / Solubility
WLOGP
4.04
MLOGP
3.6
XLogP3
4.3
Consensus LogP
3.98
Log S (ESOL)
-5.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.36
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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