CAS RN: 105748-59-2
BRASSININ
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6 package records6 with current stock2 grade groups
- Product code: starshine_CAS105748-59-2
- Purity/Analytical Methods: >99.0%
105748-59-2 / methyl N-(1H-indol-3-ylmethyl)carbamodithioate
Brassinin | Brassinine | Methyl (1H-indol-3-ylmethyl)carbamodithioate
Basic Information
CAS
105748-59-2
Multi CAS
No
Molecular Formula
C11H12N2S2
Molecular Weight
236.400000
Exact Mass
236.044191
SMILES
CSC(=S)NCC1=CNC2=CC=CC=C21
InChI
InChI=1S/C11H12N2S2/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14)
InChIKey
QYKQWFZDEDFELK-UHFFFAOYSA-N
Synonyms
Brassinin
Brassinine
Methyl (1H-indol-3-ylmethyl)carbamodithioate
methyl N-(1H-indol-3-ylmethyl)carbamodithioate
J2IBO1B8VH
Physical Properties
Melting Point
132 - 133 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
71.25
TPSA
27.82
LogP / Solubility
WLOGP
2.91
MLOGP
2.56
XLogP3
2.6
Consensus LogP
2.69
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly 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)
-2.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
