CAS RN: 1338780-86-1
AU1235
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS1338780-86-1
- Purity/Analytical Methods: >99.0%
1338780-86-1 / 1-(1-adamantyl)-3-(2,3,4-trifluorophenyl)urea
Basic Information
CAS
1338780-86-1
Multi CAS
No
Molecular Formula
C17H19F3N2O
Molecular Weight
324.340000
Exact Mass
324.144948
SMILES
C1C2CC3CC1CC(C2)(C3)NC(=O)NC4=C(C(=C(C=C4)F)F)F
InChI
InChI=1S/C17H19F3N2O/c18-12-1-2-13(15(20)14(12)19)21-16(23)22-17-6-9-3-10(7-17)5-11(4-9)8-17/h1-2,9-11H,3-8H2,(H2,21,22,23)
InChIKey
PYDHHHKUANVSJV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
2
Molar refractivity
79.37
TPSA
41.13
LogP / Solubility
WLOGP
4.19
MLOGP
3.71
XLogP3
3.9
Consensus LogP
3.93
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5
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