CAS RN: 144186-13-0
BOC-DL-CHA-OH
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS144186-13-0
- Purity/Analytical Methods: >99.0%
144186-13-0 / 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Basic Information
CAS
144186-13-0
Multi CAS
No
Molecular Formula
C14H25NO4
Molecular Weight
271.350000
Exact Mass
271.178358
SMILES
CC(C)(C)OC(=O)NC(CC1CCCCC1)C(=O)O
InChI
InChI=1S/C14H25NO4/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10/h10-11H,4-9H2,1-3H3,(H,15,18)(H,16,17)
InChIKey
MSZQAQJBXGTSHP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.86
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
71.99
TPSA
75.63
LogP / Solubility
WLOGP
2.93
MLOGP
2.59
XLogP3
3.7
Consensus LogP
3.07
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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