CAS RN: 6159-55-3
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS6159-55-3
- Purity/Analytical Methods: >99.0%
6159-55-3 / 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-ol
Basic Information
CAS
6159-55-3
Multi CAS
Yes
Molecular Formula
C11H12N2O
Molecular Weight
188.230000
Exact Mass
188.094963
InChI
InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2/t10-/m0/s1
InChIKey
YIICVSCAKJMMDJ-JTQLQIEISA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.57
TPSA
35.83
LogP / Solubility
WLOGP
1.3
MLOGP
1.14
XLogP3
0.4
Consensus LogP
0.95
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.96
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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