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CAS 8002-48-0 MALT EXTRACT molecular structure lightbox
CAS RN: 8002-48-0

MALT EXTRACT

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8002-48-0 / N-[2-(1H-indol-3-yl)ethyl]-N-methylprop-2-en-1-amine

Standard CAS: 8002-48-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
8002-48-0
Multi CAS
Yes
Molecular Formula
C14H18N2
Molecular Weight
214.310000
Exact Mass
214.146999
InChI
InChI=1S/C14H18N2/c1-3-9-16(2)10-8-12-11-15-14-7-5-4-6-13(12)14/h3-7,11,15H,1,8-10H2,2H3
InChIKey
GXCLVBGFBYZDAG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
69.7
TPSA
19.03

LogP / Solubility

WLOGP
2.83
MLOGP
2.49
XLogP3
3.2
Consensus LogP
2.84
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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