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CAS 171777-72-3 Folic Acid-D4 molecular structure lightbox
CAS RN: 171777-72-3

Folic Acid-D4

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250429 0.5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS171777-72-3
  • Purity/Analytical Methods: >99.0%
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171777-72-3 / (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-2,3,5,6-tetradeuteriobenzoyl]amino]pentanedioic acid

Standard CAS: 171777-72-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
171777-72-3
Multi CAS
No
Molecular Formula
C19H19N7O6
Molecular Weight
445.400000
Exact Mass
445.164788
SMILES
[2H]C1=C(C(=C(C(=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)[2H])[2H])NCC2=CN=C3C(=N2)C(=O)NC(=N3)N)[2H]
InChI
InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1/i1D,2D,3D,4D
InChIKey
OVBPIULPVIDEAO-ALIZGMTFSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
16
Fraction Csp3
0.21
Rotatable bonds
9
H-bond acceptors
9
H-bond donors
6
Molar refractivity
111.89
TPSA
213.28

LogP / Solubility

WLOGP
-0.04
MLOGP
-0.01
XLogP3
-1.1
Consensus LogP
-0.38
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly 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)
-5.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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