CAS RN: 130017-40-2
K-756
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS130017-40-2
- Purity/Analytical Methods: >99.0%
130017-40-2 / 3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-1,4-dihydroquinazolin-2-one
Basic Information
CAS
130017-40-2
Multi CAS
No
Molecular Formula
C24H27N5O3
Molecular Weight
433.500000
Exact Mass
433.211390
SMILES
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCC(CC3)CN4CC5=CC=CC=C5NC4=O)OC
InChI
InChI=1S/C24H27N5O3/c1-31-21-11-18-20(12-22(21)32-2)25-15-26-23(18)28-9-7-16(8-10-28)13-29-14-17-5-3-4-6-19(17)27-24(29)30/h3-6,11-12,15-16H,7-10,13-14H2,1-2H3,(H,27,30)
InChIKey
GWXCGEJJQFHPPA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
16
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
123.45
TPSA
79.82
LogP / Solubility
WLOGP
3.91
MLOGP
3.47
XLogP3
3.1
Consensus LogP
3.49
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.32
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)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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![CAS 130047-14-2 BENZOIC ACID, 4-[(CHLOROSULFONYL)METHYL]-, METHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/130047-14-2.gif)
