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CAS RN: 82703-36-4
6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-ol
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS82703-36-4
- Purity/Analytical Methods: >99.0%
82703-36-4 / 3,5,6,7,8,9-hexahydropyrimido[4,5-b]indol-4-one
Basic Information
CAS
82703-36-4
Multi CAS
No
Molecular Formula
C10H11N3O
Molecular Weight
189.210000
Exact Mass
189.090212
InChI
InChI=1S/C10H11N3O/c14-10-8-6-3-1-2-4-7(6)13-9(8)11-5-12-10/h5H,1-4H2,(H2,11,12,13,14)
InChIKey
YFYRDZMZTQIHLG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
53.36
TPSA
61.54
LogP / Solubility
WLOGP
1.13
MLOGP
0.99
XLogP3
1.1
Consensus LogP
1.07
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.83
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)
-3.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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