CAS RN: 1623-07-0
Benzyl dihydrogen phosphate
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1623-07-0
- Purity/Analytical Methods: >99.0%
1623-07-0 / benzyl dihydrogen phosphate
Basic Information
CAS
1623-07-0
Multi CAS
No
Molecular Formula
C7H9O4P
Molecular Weight
188.120000
Exact Mass
188.023846
SMILES
C1=CC=C(C=C1)COP(=O)(O)O
InChI
InChI=1S/C7H9O4P/c8-12(9,10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)
InChIKey
YTFJQDNGSQJFNA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
43.28
TPSA
66.76
LogP / Solubility
WLOGP
1.3
MLOGP
1.14
XLogP3
-0.1
Consensus LogP
0.78
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
