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CAS 17919-31-2 1,1′-biphenylene-4,4′-bis(methylene)bis(phosphonic acid) molecular structure lightbox
CAS RN: 17919-31-2

1,1′-biphenylene-4,4′-bis(methylene)bis(phosphonic acid)

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  • Product code: LINB914071
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17919-31-2 / [4-[4-(phosphonomethyl)phenyl]phenyl]methylphosphonic acid

Standard CAS: 17919-31-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17919-31-2
Multi CAS
No
Molecular Formula
C14H16O6P2
Molecular Weight
342.220000
Exact Mass
342.042212
SMILES
C1=CC(=CC=C1CP(=O)(O)O)C2=CC=C(C=C2)CP(=O)(O)O
InChI
InChI=1S/C14H16O6P2/c15-21(16,17)9-11-1-5-13(6-2-11)14-7-3-12(4-8-14)10-22(18,19)20/h1-8H,9-10H2,(H2,15,16,17)(H2,18,19,20)
InChIKey
VNVGRAJTEPVPAX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
4
Molar refractivity
83.37
TPSA
115.06

LogP / Solubility

WLOGP
2.71
MLOGP
2.4
XLogP3
-0.5
Consensus LogP
1.54
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.73
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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