CAS RN: 2248666-66-0
PF429242 dihydrochloride
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9 package records8 with current stock3 grade groups
- Product code: starshine_CAS2248666-66-0
- Purity/Analytical Methods: >99.0%
2248666-66-0 / 4-(diethylaminomethyl)-N-[2-(2-methoxyphenyl)ethyl]-N-[(3R)-pyrrolidin-3-yl]benzamide;hydrochloride
Basic Information
CAS
2248666-66-0
Multi CAS
No
Molecular Formula
C25H36ClN3O2
Molecular Weight
446.000000
Exact Mass
445.249605
SMILES
CCN(CC)CC1=CC=C(C=C1)C(=O)N(CCC2=CC=CC=C2OC)[C@@H]3CCNC3.Cl
InChI
InChI=1S/C25H35N3O2.2ClH/c1-4-27(5-2)19-20-10-12-22(13-11-20)25(29)28(23-14-16-26-18-23)17-15-21-8-6-7-9-24(21)30-3;;/h6-13,23,26H,4-5,14-19H2,1-3H3;2*1H/t23-;;/m1../s1
InChIKey
GSUZWFZKTIOWTI-MQWQBNKOSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
1
Molar refractivity
129.32
TPSA
44.81
LogP / Solubility
WLOGP
4.01
MLOGP
3.55
XLogP3
4.01
Consensus LogP
3.86
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.08
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)
-2.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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