CAS RN: 347840-07-7
DOXEPIN-D3 HCL (N-METHYL-D3)
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS347840-07-7
- Purity/Analytical Methods: >99.0%
347840-07-7 / 3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
Basic Information
CAS
347840-07-7
Multi CAS
Yes
Molecular Formula
C19H22CLNO
Molecular Weight
315.800000
Exact Mass
315.138992
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
InChIKey
MHNSPTUQQIYJOT-UHFFFAOYSA-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
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