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CAS 18515-11-2 3-Methoxy-2-naphthol molecular structure lightbox
CAS RN: 18515-11-2

3-Methoxy-2-naphthol

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  • Product code: LINM921611
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18515-11-2 / 3-methoxynaphthalen-2-ol

Standard CAS: 18515-11-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18515-11-2
Multi CAS
No
Molecular Formula
C11H10O2
Molecular Weight
174.200000
Exact Mass
174.068080
SMILES
COC1=CC2=CC=CC=C2C=C1O
InChI
InChI=1S/C11H10O2/c1-13-11-7-9-5-3-2-4-8(9)6-10(11)12/h2-7,12H,1H3
InChIKey
SJTNTIRIRIPZDV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.16
TPSA
29.46

LogP / Solubility

WLOGP
2.55
MLOGP
2.24
XLogP3
2.8
Consensus LogP
2.53
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.83
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
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.97

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (97.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501

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