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CAS 206361-99-1 Darunavir molecular structure lightbox
CAS RN: 206361-99-1

Darunavir

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  • Product code: starshine_CAS206361-99-1
  • Purity/Analytical Methods: >99.0%
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206361-99-1 / [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

Standard CAS: 206361-99-1 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
206361-99-1
Multi CAS
No
Molecular Formula
C27H37N3O7S
Molecular Weight
547.700000
Exact Mass
547.235222
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
InChIKey
CJBJHOAVZSMMDJ-HEXNFIEUSA-N

Physical Properties

Melting Point
74-76 74 °C (decomposes)
Physical Description
Solid
Appearance
White, amorphous solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
11
H-bond acceptors
8
H-bond donors
3
Molar refractivity
141.6
TPSA
140.42

LogP / Solubility

WLOGP
2.38
MLOGP
2.13
XLogP3
2.9
Consensus LogP
2.47
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.51
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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