CAS RN: 146-17-8
FLAVIN MONONUCLEOTIDE
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS146-17-8
- Purity/Analytical Methods: >99.0%
146-17-8 / [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate
Basic Information
CAS
146-17-8
Multi CAS
No
Molecular Formula
C17H21N4O9P
Molecular Weight
456.300000
Exact Mass
456.104615
SMILES
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
InChI
InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKey
FVTCRASFADXXNN-SCRDCRAPSA-N
Physical Properties
Melting Point
290 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
14
Fraction Csp3
0.41
Rotatable bonds
7
H-bond acceptors
10
H-bond donors
6
Molar refractivity
106.53
TPSA
208.09
LogP / Solubility
WLOGP
-1.61
MLOGP
-1.38
XLogP3
-2.6
Consensus LogP
-1.86
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.13
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
