CAS RN: 1415823-73-2
evobrutinib
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11 package records11 with current stock3 grade groups
- Product code: starshine_CAS1415823-73-2
- Purity/Analytical Methods: >99.0%
1415823-73-2 / 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
Basic Information
CAS
1415823-73-2
Multi CAS
No
Molecular Formula
C25H27N5O2
Molecular Weight
429.500000
Exact Mass
429.216475
SMILES
C=CC(=O)N1CCC(CC1)CNC2=NC=NC(=C2C3=CC=C(C=C3)OC4=CC=CC=C4)N
InChI
InChI=1S/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29)
InChIKey
QUIWHXQETADMGN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.24
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
126.39
TPSA
93.37
LogP / Solubility
WLOGP
4.35
MLOGP
3.86
XLogP3
4.2
Consensus LogP
4.14
Log S (ESOL)
-5.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.91
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)
-2.25
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
3
Safety & Transport
Pictogram(s)
Health Hazard
Signal
Warning
GHS Hazard Statements
H361d (50%): Suspected of damaging the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P280, P318, P405, and P501
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