CAS RN: 1707264-12-7
3.6-diethoxy-9H-carbazole
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS1707264-12-7
- Purity/Analytical Methods: >99.0%
1707264-12-7 / 3,6-diethoxy-9H-carbazole
Basic Information
CAS
1707264-12-7
Multi CAS
No
Molecular Formula
C16H17NO2
Molecular Weight
255.310000
Exact Mass
255.125929
SMILES
CCOC1=CC2=C(C=C1)NC3=C2C=C(C=C3)OCC
InChI
InChI=1S/C16H17NO2/c1-3-18-11-5-7-15-13(9-11)14-10-12(19-4-2)6-8-16(14)17-15/h5-10,17H,3-4H2,1-2H3
InChIKey
NHMBEUAFNAIECC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
13
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
78.14
TPSA
34.25
LogP / Solubility
WLOGP
4.12
MLOGP
3.63
XLogP3
4.1
Consensus LogP
3.95
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.22
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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