![CAS 1234563-16-6 (S)-3-(aMinoMethyl)-7-(3-hydroxypropoxy)benzo[c][1,2]oxaborol-1(3H)-ol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1234563-16-6.gif)
CAS RN: 1234563-16-6
(S)-3-(aMinoMethyl)-7-(3-hydroxypropoxy)benzo[c][1,2]oxaborol-1(3H)-ol
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- Product code: starshine_CAS1234563-16-6
- Purity/Analytical Methods: >99.0%
1234563-16-6 / 3-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol;hydrochloride
Basic Information
CAS
1234563-16-6
Multi CAS
No
Molecular Formula
C11H17BClNO4
Molecular Weight
273.520000
Exact Mass
273.093916
SMILES
B1(C2=C(C=CC=C2OCCCO)[C@H](O1)CN)O.Cl
InChI
InChI=1S/C11H16BNO4.ClH/c13-7-10-8-3-1-4-9(16-6-2-5-14)11(8)12(15)17-10;/h1,3-4,10,14-15H,2,5-7,13H2;1H/t10-;/m1./s1
InChIKey
DADYQGIQOBJGIW-HNCPQSOCSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
71.38
TPSA
84.94
LogP / Solubility
WLOGP
-0.41
MLOGP
-0.35
XLogP3
-0.41
Consensus LogP
-0.39
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.7
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Health Hazard
Signal
Warning
GHS Hazard Statements
H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P280, P318, P405, and P501
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