CAS RN: 17528-72-2
Tetrahydrobiopterin
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS17528-72-2
- Purity/Analytical Methods: >99.0%
17528-72-2 / 2-amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one
Basic Information
CAS
17528-72-2
Multi CAS
No
Molecular Formula
C9H15N5O3
Molecular Weight
241.250000
Exact Mass
241.117489
SMILES
CC(C(C1CNC2=C(N1)C(=O)NC(=N2)N)O)O
InChI
InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)
InChIKey
FNKQXYHWGSIFBK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
6
Molar refractivity
62.86
TPSA
136.29
LogP / Solubility
WLOGP
-1.7
MLOGP
-1.49
XLogP3
-1.9
Consensus LogP
-1.7
Log S (ESOL)
-0.39
Class (ESOL)
Very soluble
Log S (Ali)
-0.31
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.06
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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