CAS RN: 90162-15-5
1-Naphthalenecarboxylic acid, 3-hydroxy-, methyl ester
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS90162-15-5
- Purity/Analytical Methods: >99.0%
90162-15-5 / methyl 3-hydroxynaphthalene-1-carboxylate
Basic Information
CAS
90162-15-5
Multi CAS
No
Molecular Formula
C12H10O3
Molecular Weight
202.210000
Exact Mass
202.062994
InChI
InChI=1S/C12H10O3/c1-15-12(14)11-7-9(13)6-8-4-2-3-5-10(8)11/h2-7,13H,1H3
InChIKey
KYFLVZPFWQRKKH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.95
TPSA
46.53
LogP / Solubility
WLOGP
2.33
MLOGP
2.05
XLogP3
2.2
Consensus LogP
2.19
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
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)
-2.3
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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