CAS RN: 1274891-91-6
(9H-Fluoren-9-yl)methyl(((1S,3R)-3-(aminomethyl)cyclohexyl)methyl)carbamate hydrochloride
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- Product code: starshine_CAS1274891-91-6
- Purity/Analytical Methods: >99.0%
1274891-91-6 / 9H-fluoren-9-ylmethyl N-[[(1S,3R)-3-(aminomethyl)cyclohexyl]methyl]carbamate;hydrochloride
Basic Information
CAS
1274891-91-6
Multi CAS
No
Molecular Formula
C23H29ClN2O2
Molecular Weight
400.900000
Exact Mass
400.191756
SMILES
C1C[C@H](C[C@H](C1)CNC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)CN.Cl
InChI
InChI=1S/C23H28N2O2.ClH/c24-13-16-6-5-7-17(12-16)14-25-23(26)27-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22;/h1-4,8-11,16-17,22H,5-7,12-15,24H2,(H,25,26);1H/t16-,17+;/m1./s1
InChIKey
JSQJBDLZQXUBNV-PPPUBMIESA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
114.82
TPSA
64.35
LogP / Solubility
WLOGP
4.71
MLOGP
4.17
XLogP3
4.71
Consensus LogP
4.53
Log S (ESOL)
-5.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.78
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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