CAS RN: 1229-29-4
Doxepin Hydrochloride (mixture of isomers)
Product Availability
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3 package records3 with current stock1 grade group
- Product code: ICTD4626
- Purity/Analytical Methods: >98.0%(T)(HPLC)
1229-29-4 / (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
Basic Information
CAS
1229-29-4
Multi CAS
No
Molecular Formula
C19H22ClNO
Molecular Weight
315.800000
Exact Mass
315.138992
SMILES
CN(C)CC/C=C/1\C2=CC=CC=C2COC3=CC=CC=C31.Cl
InChI
InChI=1S/C19H21NO.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11+;
InChIKey
MHNSPTUQQIYJOT-SJDTYFKWSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
94.71
TPSA
12.47
LogP / Solubility
WLOGP
4.38
MLOGP
3.87
XLogP3
4.38
Consensus LogP
4.21
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.71
Class (SILICOS-IT)
Slightly soluble
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)
-1.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (97.9%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501
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