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CAS 39992-90-0 Urea, N-3-(dimethylamino)carbonylaminomethyl-3,5,5-trimethylcyclohexyl-N,N-dimethyl- molecular structure lightbox
CAS RN: 39992-90-0

Urea, N-3-(dimethylamino)carbonylaminomethyl-3,5,5-trimethylcyclohexyl-N,N-dimethyl-

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  • Product code: starshine_CAS39992-90-0
  • Purity/Analytical Methods: >99.0%
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39992-90-0 / 3-[(1R,3R)-3-[(dimethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]-1,1-dimethylurea

Standard CAS: 39992-90-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
39992-90-0
Multi CAS
Yes
Molecular Formula
C16H32N4O2
Molecular Weight
312.450000
Exact Mass
312.252526
InChI
InChI=1S/C16H32N4O2/c1-15(2)8-12(18-14(22)20(6)7)9-16(3,10-15)11-17-13(21)19(4)5/h12H,8-11H2,1-7H3,(H,17,21)(H,18,22)
InChIKey
UZEZQRZYPITAFY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.88
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
88.83
TPSA
64.68

LogP / Solubility

WLOGP
2.11
MLOGP
1.87
XLogP3
1.6
Consensus LogP
1.86
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
Class (SILICOS-IT)
Poorly 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)
-3.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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