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CAS 3771-19-5 Nafenopin molecular structure lightbox
CAS RN: 3771-19-5

Nafenopin

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Batchno.20250121 1mg / 5mg / 25mg / 50mg Out of stock 15 business days Inquiry
  • Product code: LINN875846
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3771-19-5 / 2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoic acid

Standard CAS: 3771-19-5 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
3771-19-5
Multi CAS
No
Molecular Formula
C20H22O3
Molecular Weight
310.400000
Exact Mass
310.156895
InChI
InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)
InChIKey
XJGBDJOMWKAZJS-UHFFFAOYSA-N

Physical Properties

Melting Point
243 to 244 °F (NTP, 1992)
Physical Description
Crystals. (NTP, 1992)
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
90.01
TPSA
46.53

LogP / Solubility

WLOGP
4.4
MLOGP
3.88
XLogP3
4.9
Consensus LogP
4.39
Log S (ESOL)
-4.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.81
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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