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CAS 149950-60-7 emivirine molecular structure lightbox
CAS RN: 149950-60-7

emivirine

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  • Product code: starshine_CAS149950-60-7
  • Purity/Analytical Methods: >99.0%
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149950-60-7 / 6-benzyl-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione

Standard CAS: 149950-60-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
149950-60-7
Multi CAS
No
Molecular Formula
C17H22N2O3
Molecular Weight
302.370000
Exact Mass
302.163043
SMILES
CCOCN1C(=C(C(=O)NC1=O)C(C)C)CC2=CC=CC=C2
InChI
InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
InChIKey
MLILORUFDVLTSP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
86.29
TPSA
64.09

LogP / Solubility

WLOGP
2.24
MLOGP
1.99
XLogP3
2.6
Consensus LogP
2.28
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.21
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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