CAS RN: 229476-53-3
EBE-A 22
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8 package records7 with current stock3 grade groups
- Product code: starshine_CAS229476-53-3
- Purity/Analytical Methods: >99.0%
229476-53-3 / N-(3-bromophenyl)-6,7-dimethoxy-N-methylquinazolin-4-amine
Basic Information
CAS
229476-53-3
Multi CAS
No
Molecular Formula
C17H16BrN3O2
Molecular Weight
374.200000
Exact Mass
373.042590
SMILES
CN(C1=CC(=CC=C1)Br)C2=NC=NC3=CC(=C(C=C32)OC)OC
InChI
InChI=1S/C17H16BrN3O2/c1-21(12-6-4-5-11(18)7-12)17-13-8-15(22-2)16(23-3)9-14(13)19-10-20-17/h4-10H,1-3H3
InChIKey
IPWGDOZPSOZFOD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
16
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
94.85
TPSA
47.48
LogP / Solubility
WLOGP
4.18
MLOGP
3.7
XLogP3
4.2
Consensus LogP
4.03
Log S (ESOL)
-5.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.04
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)
-2.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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