CAS RN: 906439-72-3
COH34
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5 package records0 with current stock1 grade group
- Product code: starshine_CAS906439-72-3
- Purity/Analytical Methods: >99.0%
906439-72-3 / 1-[(4-methylphenyl)sulfanyliminomethyl]naphthalen-2-ol
Basic Information
CAS
906439-72-3
Multi CAS
Yes
Molecular Formula
C18H15NOS
Molecular Weight
293.400000
Exact Mass
293.087435
InChI
InChI=1S/C18H15NOS/c1-13-6-9-15(10-7-13)21-19-12-17-16-5-3-2-4-14(16)8-11-18(17)20/h2-12,20H,1H3
InChIKey
SFUAIBHPGDRCFL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
90.24
TPSA
32.59
LogP / Solubility
WLOGP
4.98
MLOGP
4.39
XLogP3
4.9
Consensus LogP
4.76
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.06
Class (SILICOS-IT)
Insoluble
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)
-0.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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