NPASS drugs

Drug Information

Drug ID:	NPD73
Drug Name:	Calcium Gluceptate
Molecular Formula:	2C7H14O8.Ca
Canonical SMILES:	OC[C@H]([C@H]([C@@H]([C@H](C(C(=O)[O-])O)O)O)O)O.OC[C@H]([C@H]([C@@H]([C@H](C(C(=O)[O-])O)O)O)O)O.[Ca+2]
Standard InCHI:	"InChI=1S/2C7H14O8.Ca/c28-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h22-6,8-13H,1H2,(H,14,15);/q;;+2/p-2/t2*2-,3-,4+,5-,6?;/m11./s1"
Standard InCHIKey:	FATUQANACHZLRT-KMRXSBRUSA-L
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD73

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	149465
0.1-0.2	61074
0.2-0.3	1039
0.3-0.4	115
0.4-0.5	37
0.5-0.6	3
0.6-0.7	2
0.7-0.8	1
0.8-0.85	0
0.85-0.9	3
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
High Similarity	0.8696	NPC319863
High Similarity	0.8696	NPC73584
High Similarity	0.8696	NPC304431
Intermediate Similarity	0.7083	NPC322167
Remote Similarity	0.6087	NPC231722
Remote Similarity	0.6087	NPC22339
Remote Similarity	0.5833	NPC322601
Remote Similarity	0.5714	NPC326369
Remote Similarity	0.5714	NPC64239

Drug Structure

NPD73 OpenBabel08201723032D 43 40 0 0 1 0 0 0 0 0999 V2000 1.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0981 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8301 -3.0000 0.0000 C 0 0 3 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 0.5000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.5000 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 3.9641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2942 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1603 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0263 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8923 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.8923 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -1.0000 0.0000 O 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 11.0263 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0062 -2.2033 0.0000 Ca 0 2 0 0 0 15 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 0.5000 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -4.0000 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 13.6244 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 6 0 0 0 4 5 1 0 0 0 0 4 11 1 6 0 0 0 5 6 1 0 0 0 0 5 12 1 6 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 16 23 1 0 0 0 0 17 16 1 1 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 1 0 0 0 19 20 1 0 0 0 0 19 26 1 1 0 0 0 20 21 1 0 0 0 0 20 27 1 1 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 22 29 2 0 0 0 0 22 30 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 M CHG 3 15 -1 30 -1 31 2 M END $$$$

External Identifiers

TTD
DrugBank	DB00326
ChEMBL	CHEMBL1237066
IUPHAR/BPS
PharmaGKB	PA164746233
KEGG Drug	D00934
PubChem CID	0
ChEBI	3314
CAS Number	29039-00-7

Drug Properties

Molecular Weight	225.06
ALogP	-4.0265
MLogP	1.35
XLogP	-4.892
HDA	8
HBD	6
Rotatable Bonds	13
TPSA	161.51
RO5 Violation	1