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 is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	182636
0.1-0.2	26137
0.2-0.3	2511
0.3-0.4	368
0.4-0.5	74
0.5-0.6	8
0.6-0.7	6
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6452	NPC140872
Remote Similarity	0.6452	NPC93081
Remote Similarity	0.6452	NPC326391
Remote Similarity	0.6452	NPC611983
Remote Similarity	0.6129	NPC128713
Remote Similarity	0.6129	NPC603761
Remote Similarity	0.5143	NPC279661
Remote Similarity	0.5143	NPC183845
Remote Similarity	0.5143	NPC318348
Remote Similarity	0.5143	NPC112890
Remote Similarity	0.5143	NPC316231
Remote Similarity	0.5143	NPC37819
Remote Similarity	0.5143	NPC612038
Remote Similarity	0.5135	NPC566593

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	0
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