CAS RN: 2234897-35-7
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- Product code: starshine_CAS2234897-35-7
- Purity/Analytical Methods: >99.0%
2234897-35-7 / 2-[(4-hydroxycyclohexyl)amino]-5-(4-propan-2-ylphenyl)benzamide
Basic Information
CAS
2234897-35-7
Multi CAS
No
Molecular Formula
C22H28N2O2
Molecular Weight
352.500000
Exact Mass
352.215078
SMILES
CC(C)C1=CC=C(C=C1)C2=CC(=C(C=C2)NC3CCC(CC3)O)C(=O)N
InChI
InChI=1S/C22H28N2O2/c1-14(2)15-3-5-16(6-4-15)17-7-12-21(20(13-17)22(23)26)24-18-8-10-19(25)11-9-18/h3-7,12-14,18-19,24-25H,8-11H2,1-2H3,(H2,23,26)
InChIKey
JMGDXIHGWTVBMX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
3
Molar refractivity
106.37
TPSA
75.35
LogP / Solubility
WLOGP
4.29
MLOGP
3.79
XLogP3
4.7
Consensus LogP
4.26
Log S (ESOL)
-4.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.11
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)
-1.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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