CAS RN: 18683-91-5
Ambroxol
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8 package records8 with current stock4 grade groups
- Product code: starshine_CAS18683-91-5
- Purity/Analytical Methods: >99.0%
18683-91-5 / 4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol
Basic Information
CAS
18683-91-5
Multi CAS
No
Molecular Formula
C13H18Br2N2O
Molecular Weight
378.100000
Exact Mass
377.976540
SMILES
C1CC(CCC1NCC2=C(C(=CC(=C2)Br)Br)N)O
InChI
InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2
InChIKey
JBDGDEWWOUBZPM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
81.36
TPSA
58.28
LogP / Solubility
WLOGP
3.19
MLOGP
2.83
XLogP3
2.6
Consensus LogP
2.87
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
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
Yes
Log Kp (skin permeation)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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