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CAS 1668-19-5 DOXEPIN molecular structure lightbox
CAS RN: 1668-19-5

DOXEPIN

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  • Product code: starshine_CAS1668-19-5
  • Purity/Analytical Methods: >99.0%
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1668-19-5 / 3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine

Standard CAS: 1668-19-5 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
1668-19-5
Multi CAS
No
Molecular Formula
C19H21NO
Molecular Weight
279.400000
Exact Mass
279.162314
SMILES
CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31
InChI
InChI=1S/C19H21NO/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
InChIKey
ODQWQRRAPPTVAG-UHFFFAOYSA-N

Physical Properties

Melting Point
185-191 ºC Crystals, melting point 184 to 186 °C, 188 to 189 °C (a cis-trans mixture of approx 1:5) /HYDROCHLORIDE/ Crystals, melting point 161 to 164 °C, 168 to 169 °C /MALEATE/ Melting point 192 to 193 °C /trans-HYDROCHLORIDE/ Crystals, melting point 209 to 210.5 °C /cis-HYDROCHLORIDE/
Boiling Point
154-157 ºC at 0.03 mmHg 154-157 °C @ 0.03 MM HG
Physical Description
Solid
Appearance
OILY LIQUID CONSISTING OF A MIXTURE OF CIS- & TRANS- ISOMERS
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
87.47
TPSA
12.47

LogP / Solubility

WLOGP
3.96
MLOGP
3.5
XLogP3
4.3
Consensus LogP
3.92
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.61

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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