NPASS drugs

Drug Information

Drug ID:	NPD807
Drug Name:	Thiamine Hydrochloride
Molecular Formula:	C12H17N4OS.2ClH
Canonical SMILES:	OCCc1sc[n+](c1C)Cc1cnc([nH]c1=N)C.Cl.[Cl-]
Standard InCHI:	"InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1"
Standard InCHIKey:	DPJRMOMPQZCRJU-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD807

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	175482
0.1-0.2	36206
0.2-0.3	33
0.3-0.4	11
0.4-0.5	2
0.5-0.6	2
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	3

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	NPC189436
High Similarity	1.0	NPC125076
High Similarity	0.9796	NPC150950
Remote Similarity	0.6087	NPC320833
Remote Similarity	0.5806	NPC242203
Remote Similarity	0.5079	NPC611796

Drug Structure

NPD807 OpenBabel08201723412D 23 22 0 0 0 0 0 0 0 0999 V2000 4.1258 -3.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5774 -0.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6701 -2.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0823 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9793 -1.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1133 -2.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1428 -1.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3337 -2.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7114 -1.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9793 -2.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6646 -1.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8454 -2.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8454 -3.7454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8454 -0.7454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7114 -2.2454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2473 -2.2454 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0878 -1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1646 -1.0430 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1281 0.6469 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 0.5000 -5.2454 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9793 -4.2454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5774 -2.7454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 17 1 0 0 0 0 5 10 2 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 16 2 0 0 0 0 7 18 1 0 0 0 0 8 11 2 0 0 0 0 8 16 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 21 1 0 0 0 0 15 22 1 0 0 0 0 17 23 1 0 0 0 0 M CHG 2 16 1 19 -1 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	265.11
ALogP	-2.3748
MLogP	2.12
XLogP	0.641
HDA	4
HBD	3
Rotatable Bonds	7
TPSA	100.59
RO5 Violation	0