CAS RN: 9001-99-4

Ribonuclease A, 生物技术级

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9001-99-4 / 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid

Standard CAS: 9001-99-4 Multi CAS: No

Basic Information

CAS
9001-99-4
Multi CAS
No
Molecular Formula
C9H14N4O3
Molecular Weight
226.230000
Exact Mass
226.106590
InChI
InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)
InChIKey
CQOVPNPJLQNMDC-UHFFFAOYSA-N

Physical Properties

Physical Description
Solid; [Merck Index] Powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
55.53
TPSA
121.1

LogP / Solubility

WLOGP
-1.13
MLOGP
-0.99
XLogP3
-4
Consensus LogP
-2.04
Log S (ESOL)
-0.37
Class (ESOL)
Very soluble
Log S (Ali)
-0.6
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.91
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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