CAS RN: 2095393-15-8
ARQ-531
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4 package records2 with current stock2 grade groups
- Product code: starshine_CAS2095393-15-8
- Purity/Analytical Methods: >99.0%
2095393-15-8 / (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
Basic Information
CAS
2095393-15-8
Multi CAS
No
Molecular Formula
C25H23ClN4O4
Molecular Weight
478.900000
Exact Mass
478.140783
SMILES
C1C[C@H](OC[C@@H]1NC2=NC=NC3=C2C(=CN3)C(=O)C4=C(C=C(C=C4)OC5=CC=CC=C5)Cl)CO
InChI
InChI=1S/C25H23ClN4O4/c26-21-10-17(34-16-4-2-1-3-5-16)8-9-19(21)23(32)20-11-27-24-22(20)25(29-14-28-24)30-15-6-7-18(12-31)33-13-15/h1-5,8-11,14-15,18,31H,6-7,12-13H2,(H2,27,28,29,30)/t15-,18+/m1/s1
InChIKey
JSFCZQSJQXFJDS-QAPCUYQASA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
21
Fraction Csp3
0.24
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
3
Molar refractivity
128.76
TPSA
109.36
LogP / Solubility
WLOGP
4.59
MLOGP
4.07
XLogP3
4.3
Consensus LogP
4.32
Log S (ESOL)
-5.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.42
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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