NPASS drugs

Drug Information

Drug ID:	NPD65
Drug Name:	Ferrous Gluconate
Molecular Formula:	2C6H12O7.Fe.H2O
Canonical SMILES:	OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O.OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O.O.[Fe+2]
Standard InCHI:	"InChI=1S/2C6H12O7.Fe.H2O/c27-1-2(8)3(9)4(10)5(11)6(12)13;;/h22-5,7-11H,1H2,(H,12,13);;1H2/q;;+2;/p-2/t2*2-,3-,4+,5-;;/m11../s1"
Standard InCHIKey:	BJBSKTPEFSQVHL-XRDLMGPZSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD65

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	151516
0.1-0.2	58717
0.2-0.3	1340
0.3-0.4	119
0.4-0.5	33
0.5-0.6	8
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	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	NPC319863
High Similarity	1.0	NPC73584
High Similarity	1.0	NPC304431
Intermediate Similarity	0.7391	NPC322167
Remote Similarity	0.6364	NPC231722
Remote Similarity	0.6364	NPC22339
Remote Similarity	0.6087	NPC322601
Remote Similarity	0.5926	NPC326369
Remote Similarity	0.5556	NPC304434
Remote Similarity	0.5556	NPC317790
Remote Similarity	0.5556	NPC277878
Remote Similarity	0.5556	NPC246117
Remote Similarity	0.5556	NPC601874
Remote Similarity	0.5556	NPC607575
Remote Similarity	0.5172	NPC320822

Drug Structure

NPD65 OpenBabel08201723032D 40 36 0 0 1 0 0 0 0 0999 V2000 3.2803 -4.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3633 -3.7059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3633 -2.6471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2803 -2.1176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1973 -2.6471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1143 -2.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2803 -5.2941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4464 -4.2353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4464 -2.1176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2803 -1.0588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1973 -3.7059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1143 -1.0588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0312 -2.6471 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.8409 -2.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7579 -2.6471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7579 -3.7059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8409 -4.2353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9240 -3.7059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0070 -4.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8409 -1.0588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6749 -2.1176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6749 -4.2353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8409 -5.2941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9240 -2.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0070 -5.2941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0900 -3.7059 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.2641 -2.3195 0.0000 Fe 0 2 0 0 0 15 0 0 0 0 0 0 0.5294 -7.9412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1973 -5.8235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5294 -3.7059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4464 -1.0588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3633 -0.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1143 -4.2353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9240 -0.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5919 -2.6471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6749 -5.2941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7579 -5.8235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0070 -2.1176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5294 -7.9412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5294 -7.9412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 1 0 0 0 4 5 1 0 0 0 0 4 10 1 6 0 0 0 5 6 1 6 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 14 20 1 0 0 0 0 15 14 1 1 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 1 0 0 0 17 18 1 0 0 0 0 17 23 1 6 0 0 0 18 19 1 6 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 28 39 1 0 0 0 0 28 40 1 0 0 0 0 M CHG 3 13 -1 26 -1 27 2 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	195.05
ALogP	-3.5158
MLogP	1.35
XLogP	-4.22
HDA	7
HBD	5
Rotatable Bonds	11
TPSA	141.28
RO5 Violation	0