CAS RN: 1189971-04-7
N-Desmethyl Clomipramine-d3 Hydrochloride
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- Product code: starshine_CAS1189971-04-7
- Purity/Analytical Methods: >99.0%
1189971-04-7 / 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-(trideuteriomethyl)propan-1-amine;hydrochloride
N-Desmethyl Clomipramine-d3 Hydrochloride | N-Desmethyl Clomipramine D3 hydrochloride | N-Desmethyl Clomipramine (D3 hydrochloride)
Basic Information
CAS
1189971-04-7
Multi CAS
Yes
Molecular Formula
C18H22Cl2N2
Molecular Weight
340.300000
Exact Mass
339.134834
SMILES
[2H]C([2H])([2H])NCCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl.Cl
InChI
InChI=1S/C18H21ClN2.ClH/c1-20-11-4-12-21-17-6-3-2-5-14(17)7-8-15-9-10-16(19)13-18(15)21;/h2-3,5-6,9-10,13,20H,4,7-8,11-12H2,1H3;1H/i1D3;
InChIKey
KMDDAZOLOSKTKZ-NIIDSAIPSA-N
Synonyms
N-Desmethyl Clomipramine-d3 Hydrochloride
N-Desmethyl Clomipramine D3 hydrochloride
N-Desmethyl Clomipramine (D3 hydrochloride)
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-(trideuteriomethyl)propan-1-amine;hydrochloride
C18H22Cl2N2
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
98.1
TPSA
15.27
LogP / Solubility
WLOGP
4.61
MLOGP
4.07
XLogP3
4.61
Consensus LogP
4.43
Log S (ESOL)
-4.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.16
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
No
Log Kp (skin permeation)
-1.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, P391, and P501
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