CAS RN: 195615-83-9
AVex-73
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- Product code: starshine_CAS195615-83-9
- Purity/Analytical Methods: >99.0%
195615-83-9 / 1-(2,2-diphenyloxolan-3-yl)-N,N-dimethylmethanamine
Basic Information
CAS
195615-83-9
Multi CAS
No
Molecular Formula
C19H23NO
Molecular Weight
281.400000
Exact Mass
281.177964
SMILES
CN(C)CC1CCOC1(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C19H23NO/c1-20(2)15-18-13-14-21-19(18,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3
InChIKey
BOTHKNZTGGXFEQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
86.28
TPSA
12.47
LogP / Solubility
WLOGP
3.53
MLOGP
3.11
XLogP3
3.5
Consensus LogP
3.38
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.9
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.93
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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