CAS RN: 215178-46-4
(R)-(9H-Fluoren-9-yl)methyl (1-hydroxy-3-methylbutan-2-yl)carbamate
Product Availability
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4 package records3 with current stock1 grade group
- Product code: LINR890862
215178-46-4 / 9H-fluoren-9-ylmethyl N-[(2R)-1-hydroxy-3-methylbutan-2-yl]carbamate
Basic Information
CAS
215178-46-4
Multi CAS
No
Molecular Formula
C20H23NO3
Molecular Weight
325.400000
Exact Mass
325.167794
SMILES
CC(C)[C@H](CO)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI
InChI=1S/C20H23NO3/c1-13(2)19(11-22)21-20(23)24-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19,22H,11-12H2,1-2H3,(H,21,23)/t19-/m0/s1
InChIKey
MYMGENAMKAPEMT-IBGZPJMESA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
93.92
TPSA
58.56
LogP / Solubility
WLOGP
3.54
MLOGP
3.13
XLogP3
3.8
Consensus LogP
3.49
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.32
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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