CAS RN: 2095432-75-8
BML-284 HCL
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS2095432-75-8
- Purity/Analytical Methods: >99.0%
2095432-75-8 / 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine;hydrochloride
Basic Information
CAS
2095432-75-8
Multi CAS
No
Molecular Formula
C19H19ClN4O3
Molecular Weight
386.800000
Exact Mass
386.114568
SMILES
COC1=CC=CC(=C1)C2=CC(=NC(=N2)N)NCC3=CC4=C(C=C3)OCO4.Cl
InChI
InChI=1S/C19H18N4O3.ClH/c1-24-14-4-2-3-13(8-14)15-9-18(23-19(20)22-15)21-10-12-5-6-16-17(7-12)26-11-25-16;/h2-9H,10-11H2,1H3,(H3,20,21,22,23);1H
InChIKey
XZOFNDFDGVAIEH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
18
Fraction Csp3
0.16
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
2
Molar refractivity
105.57
TPSA
91.52
LogP / Solubility
WLOGP
3.5
MLOGP
3.1
XLogP3
3.5
Consensus LogP
3.37
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.68
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.6
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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