CAS RN: 2305154-31-6
JCN037
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7 package records7 with current stock2 grade groups
- Product code: starshine_CAS2305154-31-6
- Purity/Analytical Methods: >99.0%
2305154-31-6 / N-(3-bromo-2-fluorophenyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
Basic Information
CAS
2305154-31-6
Multi CAS
No
Molecular Formula
C16H11BrFN3O2
Molecular Weight
376.180000
Exact Mass
375.001870
SMILES
C1COC2=C(O1)C=C3C(=C2)N=CN=C3NC4=C(C(=CC=C4)Br)F
InChI
InChI=1S/C16H11BrFN3O2/c17-10-2-1-3-11(15(10)18)21-16-9-6-13-14(23-5-4-22-13)7-12(9)19-8-20-16/h1-3,6-8H,4-5H2,(H,19,20,21)
InChIKey
MTLUFWWVOINWEL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
87.91
TPSA
56.27
LogP / Solubility
WLOGP
4.05
MLOGP
3.58
XLogP3
3.9
Consensus LogP
3.84
Log S (ESOL)
-5.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.7
Class (SILICOS-IT)
Slightly soluble
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)
-2.14
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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