NPASS drugs

Drug Information

Drug ID:	NPD348
Drug Name:	Glutathione
Molecular Formula:	C10H17N3O6S
Canonical SMILES:	SC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O
Standard InCHI:	"InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1"
Standard InCHIKey:	RWSXRVCMGQZWBV-WDSKDSINSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	TTD; DrugBank

Structural Similarity Between NPASS Natural Products and NPD348

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	145844
0.1-0.2	63905
0.2-0.3	1687
0.3-0.4	256
0.4-0.5	31
0.5-0.6	8
0.6-0.7	6
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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
High Similarity	1.0	NPC174304
High Similarity	1.0	NPC325597
Intermediate Similarity	0.7442	NPC38183
Remote Similarity	0.6596	NPC126779
Remote Similarity	0.6596	NPC168718
Remote Similarity	0.65	NPC235493
Remote Similarity	0.62	NPC319046
Remote Similarity	0.6038	NPC26032
Remote Similarity	0.6038	NPC293957
Remote Similarity	0.5854	NPC256995
Remote Similarity	0.5849	NPC250563
Remote Similarity	0.5349	NPC327239
Remote Similarity	0.5217	NPC289691
Remote Similarity	0.5217	NPC118645
Remote Similarity	0.5161	NPC108908
Remote Similarity	0.5111	NPC173160
Remote Similarity	0.5111	NPC241589

Drug Structure

NPD348 OpenBabel08201723122D 27 26 0 0 1 0 0 0 0 0999 V2000 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 20 1 0 0 0 0 5 1 1 6 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 4 1 6 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 13 2 3 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 12 2 3 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 14 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012016
DrugBank	DB00143
ChEMBL	CHEMBL1543
IUPHAR/BPS
PharmaGKB	PA449780
KEGG Drug	D00014
PubChem CID	124886
ChEBI	16856
CAS Number	70-18-8

Drug Properties

Molecular Weight	307.08
ALogP	-1.6393
MLogP	1.46
XLogP	-3.978
HDA	9
HBD	5
Rotatable Bonds	15
TPSA	204.6
RO5 Violation	0