CAS RN: 125572-93-2
(6S)-6-(propyl-(2-thiophen-2-ylethyl)amino)tetralin-1-ol hydrochloride
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- Product code: starshine_CAS125572-93-2
- Purity/Analytical Methods: >99.0%
125572-93-2 / (6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;hydrochloride
Basic Information
CAS
125572-93-2
Multi CAS
No
Molecular Formula
C19H26ClNOS
Molecular Weight
351.900000
Exact Mass
351.142363
SMILES
CCCN(CCC1=CC=CS1)[C@H]2CCC3=C(C2)C=CC=C3O.Cl
InChI
InChI=1S/C19H25NOS.ClH/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21;/h3-7,13,16,21H,2,8-12,14H2,1H3;1H/t16-;/m0./s1
InChIKey
CEXBONHIOKGWNU-NTISSMGPSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.47
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
101.05
TPSA
23.47
LogP / Solubility
WLOGP
4.69
MLOGP
4.14
XLogP3
4.69
Consensus LogP
4.51
Log S (ESOL)
-4.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.56
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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