NPASS drugs

Drug Information

Drug ID:	NPD8808
Drug Name:	Ornithine Oxoglurate
Molecular Formula:	C5H12N2O2.C5H6O5
Canonical SMILES:	N[C@H](C(=O)O)CCCN.OC(=O)CCC(=O)C(=O)O
Standard InCHI:	InChI=1S/C5H12N2O2.C5H6O5/c6-3-1-2-4(7)5(8)9;6-3(5(9)10)1-2-4(7)8/h4H,1-3,6-7H2,(H,8,9);1-2H2,(H,7,8)(H,9,10)/t4-;/m0./s1
Standard InCHIKey:	SLPUVFBNQHVEEU-WCCKRBBISA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8808

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	159
0.1-0.2	18513
0.2-0.3	10141
0.3-0.4	1400
0.4-0.5	419
0.5-0.6	99
0.6-0.7	81
0.7-0.8	52
0.8-0.85	16
0.85-0.9	8
0.9-0.95	0
0.95-1	2

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC140872
High Similarity	1.0	NPC93081
High Similarity	0.8936	NPC324825
High Similarity	0.8936	NPC112890
High Similarity	0.8936	NPC316231
High Similarity	0.8889	NPC118459
High Similarity	0.8889	NPC327698
High Similarity	0.8864	NPC276294
High Similarity	0.86	NPC183845
High Similarity	0.86	NPC279661

Showing 1 to 10 of 184 entries

Previous1 2 3 4 5…19Next

Drug Structure

NPD8808 OpenBabel08211713082D 26 24 0 0 1 0 0 0 0 0999 V2000 9.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0263 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 6 1 0 0 0 0 4 2 1 6 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	132.09
ALogP	-2.4611
MLogP	1.57
XLogP	-3.307
HDA	4
HBD	3
Rotatable Bonds	7
TPSA	89.34
RO5 Violation	0