CAS RN: 960071-19-6
Carbamic acid, N,N’-1,4-cyclohexanediylbis-, C,C’-bis(1,1-dimethylethyl) ester
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- Product code: starshine_CAS960071-19-6
- Purity/Analytical Methods: >99.0%
960071-19-6 / tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
Basic Information
CAS
960071-19-6
Multi CAS
No
Molecular Formula
C16H30N2O4
Molecular Weight
314.420000
Exact Mass
314.220557
InChI
InChI=1S/C16H30N2O4/c1-15(2,3)21-13(19)17-11-7-9-12(10-8-11)18-14(20)22-16(4,5)6/h11-12H,7-10H2,1-6H3,(H,17,19)(H,18,20)
InChIKey
ZHIXCBSHVXPTET-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
0.88
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
84.78
TPSA
76.66
LogP / Solubility
WLOGP
3.35
MLOGP
2.96
XLogP3
3
Consensus LogP
3.1
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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