NPASS drugs

Drug Information

Drug ID:	NPD9645
Drug Name:	Sapropterin
Molecular Formula:	C9H15N5O3
Canonical SMILES:	CC(C(C1CNc2c(N1)c(O)nc(=N)[nH]2)O)O
Standard InCHI:	InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)
Standard InCHIKey:	FNKQXYHWGSIFBK-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD9645

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	57
0.1-0.2	16086
0.2-0.3	12432
0.3-0.4	1735
0.4-0.5	444
0.5-0.6	131
0.6-0.7	3
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC242077
Intermediate Similarity	0.7436	NPC323762
Remote Similarity	0.6429	NPC216278
Remote Similarity	0.6098	NPC148178
Remote Similarity	0.6	NPC204709
Remote Similarity	0.5981	NPC62845
Remote Similarity	0.5981	NPC92874
Remote Similarity	0.5981	NPC166242
Remote Similarity	0.5981	NPC322449
Remote Similarity	0.5981	NPC189854
Remote Similarity	0.5926	NPC10897
Remote Similarity	0.5926	NPC325900
Remote Similarity	0.5888	NPC314398
Remote Similarity	0.5888	NPC239705
Remote Similarity	0.5888	NPC314413
Remote Similarity	0.5765	NPC41429
Remote Similarity	0.5758	NPC328806
Remote Similarity	0.5732	NPC290106
Remote Similarity	0.5732	NPC193593
Remote Similarity	0.5732	NPC143809
Remote Similarity	0.5732	NPC76726
Remote Similarity	0.5699	NPC202075
Remote Similarity	0.5657	NPC210456
Remote Similarity	0.5657	NPC190334
Remote Similarity	0.5657	NPC163352
Remote Similarity	0.5657	NPC62927

Drug Structure

NPD9645 OpenBabel08211713452D 24 25 0 0 1 0 0 0 0 0999 V2000 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 3 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 -4.3301 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 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 -2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 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 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 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 -0.8660 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 3 6 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000425
DrugBank	DB00360
ChEMBL	CHEMBL1201774
IUPHAR/BPS
PharmaGKB	PA161990676
KEGG Drug	D08505
PubChem CID
ChEBI	59560
CAS Number	62989-33-7

Drug Properties

Molecular Weight	241.12
ALogP	-2.5054
MLogP	1.57
XLogP	0.456
HDA	8
HBD	7
Rotatable Bonds	6
TPSA	132.99
RO5 Violation	1