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CAS 118248-91-2 Fodipir molecular structure lightbox
CAS RN: 118248-91-2

Fodipir

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  • Product code: starshine_CAS118248-91-2
  • Purity/Analytical Methods: >99.0%
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118248-91-2 / 2-[2-[carboxymethyl-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methyl]amino]acetic acid

FODIPIR | DPDP | P28BIW0UTB

Standard CAS: 118248-91-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
118248-91-2
Multi CAS
No
Molecular Formula
C22H32N4O14P2
Molecular Weight
638.500000
Exact Mass
638.139026
SMILES
CC1=NC=C(C(=C1O)CN(CCN(CC2=C(C(=NC=C2COP(=O)(O)O)C)O)CC(=O)O)CC(=O)O)COP(=O)(O)O
InChI
InChI=1S/C22H32N4O14P2/c1-13-21(31)17(15(5-23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-18-16(12-40-42(36,37)38)6-24-14(2)22(18)32/h5-6,31-32H,3-4,7-12H2,1-2H3,(H,27,28)(H,29,30)(H2,33,34,35)(H2,36,37,38)
InChIKey
SQKUFYLUXROIFM-UHFFFAOYSA-N
Synonyms
FODIPIR DPDP P28BIW0UTB 2-[2-[carboxymethyl-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methyl]amino]acetic acid Glycine, N,N'-1,2-ethanediylbis(N-((3-hydroxy-2-methyl-5-((phosphonooxy)methyl)-4-pyridinyl)methyl)-

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
17
H-bond acceptors
12
H-bond donors
8
Molar refractivity
140.77
TPSA
280.84

LogP / Solubility

WLOGP
0.2
MLOGP
0.23
XLogP3
-8.1
Consensus LogP
-2.56
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.01
Class (SILICOS-IT)
Insoluble

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)
-6.47

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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