CAS RN: 956121-30-5
CRT0066101
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS956121-30-5
- Purity/Analytical Methods: >99.0%
956121-30-5 / 2-[4-[[(2R)-2-aminobutyl]amino]quinazolin-2-yl]-4-chlorophenol
Basic Information
CAS
956121-30-5
Multi CAS
Yes
Molecular Formula
C18H19CLN4O
Molecular Weight
342.800000
Exact Mass
342.124739
InChI
InChI=1S/C18H19ClN4O/c1-2-12(20)10-21-17-13-5-3-4-6-15(13)22-18(23-17)14-9-11(19)7-8-16(14)24/h3-9,12,24H,2,10,20H2,1H3,(H,21,22,23)/t12-/m1/s1
InChIKey
KTDRFFCAMFPUFZ-GFCCVEGCSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
16
Fraction Csp3
0.22
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
98.4
TPSA
84.06
LogP / Solubility
WLOGP
3.81
MLOGP
3.37
XLogP3
3.8
Consensus LogP
3.66
Log S (ESOL)
-4.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.65
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
No
Log Kp (skin permeation)
-2.11
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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![CAS 956139-18-7 N,N-Dimethylphosphoramidochloridic acid [(2S,6R)-6-[6-(benzoylamino)-9H-purin-9-yl]-4-(triphenylmethyl)-2-morpholinyl]methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/956139-18-7.gif)
