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CAS 1319207-44-7 CC0651 molecular structure lightbox
CAS RN: 1319207-44-7

CC0651

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  • Product code: starshine_CAS1319207-44-7
  • Purity/Analytical Methods: >99.0%
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1319207-44-7 / (2R,3S,4S)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[(2-methoxyacetyl)amino]pentanoic acid

Standard CAS: 1319207-44-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1319207-44-7
Multi CAS
No
Molecular Formula
C20H21Cl2NO6
Molecular Weight
442.300000
Exact Mass
441.074593
SMILES
COCC(=O)N[C@@H](CC1=CC=C(C=C1)C2=CC(=CC(=C2)Cl)Cl)[C@@H]([C@H](C(=O)O)O)O
InChI
InChI=1S/C20H21Cl2NO6/c1-29-10-17(24)23-16(18(25)19(26)20(27)28)6-11-2-4-12(5-3-11)13-7-14(21)9-15(22)8-13/h2-5,7-9,16,18-19,25-26H,6,10H2,1H3,(H,23,24)(H,27,28)/t16-,18-,19+/m0/s1
InChIKey
NTCBTNCWNRCBGX-YTQUADARSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
4
Molar refractivity
109.06
TPSA
116.09

LogP / Solubility

WLOGP
2.14
MLOGP
1.91
XLogP3
2.7
Consensus LogP
2.25
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.39
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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