IPAD-DB ID | C00514 |
Name | Citrulline |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 6 H 1 3 N 3 O 3 |
Molecular Weight | 175.19 g/mol |
IUPAC Name | (2S)-2-amino-5-(carbamoylamino)pentanoic acid |
InChI | InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H, 1-3, 7H2, (H, 10, 11)(H3, 8, 9, 12)/t4-/m0/s1 |
InChIKey | RHGKLRLOHDJJDR-BYPYZUCNSA-N |
Canonical SMILES | C(CC(C(=O)O)N)CNC(=O)N |
PubChem CID | 9750 |
DrugBank Accession Number | DB00155 |
CAS Registry Number | 372-75-8 |
Molecular Weight(Computed by SwissADME) | 175.19 |
Hac(Computed by SwissADME) | 12 |
Volume(Computed by ADMETlab 2.0) | 166.42 |
Density(Computed by ADMETlab 2.0) | 1.052 |
nRing(Computed by ADMETlab 2.0) | 0 |
MaxRing(Computed by ADMETlab 2.0) | 0 |
nHet(Computed by ADMETlab 2.0) | 6 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 2 |
Flexibility(Computed by ADMETlab 2.0) | 3 |
Stero Centers(Computed by ADMETlab 2.0) | 1 |
LogS(Computed by ADMETlab 2.0) | -1.378 |
LogD(Computed by ADMETlab 2.0) | -1.554 |
logP(Computed by ADMETlab 2.0) | -3.609 |
TPSA(Computed by SwissADME) | 118.44 |
Hbond Acceptor(Computed by SwissADME) | 4 |
Hbond Donor(Computed by SwissADME) | 4 |
Rotatable Bonds(Computed by SwissADME) | 6 |
GI Absorption(Computed by SwissADME) | High |
BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
P-gp Substrate(Computed by SwissADME) | No |
CYP1A2 Inhibitor(Computed by SwissADME) | No |
CYP2C19 Inhibitor(Computed by SwissADME) | No |
CYP2C9 Inhibitor(Computed by SwissADME) | No |
CYP2D6 Inhibitor(Computed by SwissADME) | No |
CYP3A4 Inhibitor(Computed by SwissADME) | No |
log Kp(Skin Permeation)(Computed by SwissADME) | -9.63 |
Lipinski(Computed by SwissADME) | 0 |
Ghose(Computed by SwissADME) | 1 |
Veber(Computed by SwissADME) | 0 |
Egan(Computed by SwissADME) | 0 |
Muegge(Computed by SwissADME) | 2 |
Bioavailability Score(Computed by SwissADME) | 0.55 |