CAS RN: 32434-44-9
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- Product code: starshine_CAS32434-44-9
- Purity/Analytical Methods: >99.0%
32434-44-9 / 3-[(2-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridin-2-yl)methyl]quinazolin-4-one
Basic Information
CAS
32434-44-9
Multi CAS
Yes
Molecular Formula
C16H19N3O3
Molecular Weight
301.340000
Exact Mass
301.142641
InChI
InChI=1S/C16H19N3O3/c20-15-11-4-1-2-5-12(11)18-10-19(15)9-16(21)8-13-14(22-16)6-3-7-17-13/h1-2,4-5,10,13-14,17,21H,3,6-9H2
InChIKey
YLYLCQRQSRDSQR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
10
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
81.47
TPSA
76.38
LogP / Solubility
WLOGP
0.63
MLOGP
0.56
XLogP3
0.4
Consensus LogP
0.53
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5
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