CAS RN: 402615-91-2
racFTY720 Phosphate
Product Availability
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2 package records2 with current stock1 grade group
- Product code: LINF888984
402615-91-2 / [2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate
Basic Information
CAS
402615-91-2
Multi CAS
Yes
Molecular Formula
C19H34NO5P
Molecular Weight
387.500000
Exact Mass
387.217460
InChI
InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)
InChIKey
LRFKWQGGENFBFO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
14
H-bond acceptors
4
H-bond donors
4
Molar refractivity
103.84
TPSA
113.01
LogP / Solubility
WLOGP
3.32
MLOGP
2.95
XLogP3
0.8
Consensus LogP
2.36
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.62
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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