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CAS 9032-75-1 Pectinase from Aspergillus niger molecular structure lightbox
CAS RN: 9032-75-1

Pectinase from Aspergillus niger

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11 package records8 with current stock4 grade groups
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  • Product code: ICTP0026
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9032-75-1 / 2,2,2-trichloroethanimidamide

Standard CAS: 9032-75-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
9032-75-1
Multi CAS
Yes
Molecular Formula
C2H3CL3N2
Molecular Weight
161.410000
Exact Mass
159.936181
InChI
InChI=1S/C2H3Cl3N2/c3-2(4,5)1(6)7/h(H3,6,7)
InChIKey
FJKHRICFMSYVFL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.5
H-bond acceptors
1
H-bond donors
2
Molar refractivity
32.2
TPSA
49.87

LogP / Solubility

WLOGP
1.29
MLOGP
1.13
XLogP3
1.1
Consensus LogP
1.17
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.78
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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