NPASS drugs

Drug Information

Drug ID:	NPD11
Drug Name:	Calcium Pangamate
Molecular Formula:	2C10H19NO8.Ca
Canonical SMILES:	O[C@@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)COC(=O)CN(C)C.O[C@@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)COC(=O)CN(C)C.[Ca+2]
Standard InCHI:	"InChI=1S/2C10H19NO8.Ca/c21-11(2)3-6(13)19-4-5(12)7(14)8(15)9(16)10(17)18;/h25,7-9,12,14-16H,3-4H2,1-2H3,(H,17,18);/q;;+2/p-2/t2*5-,7-,8+,9-;/m11./s1"
Standard InCHIKey:	JWLAOERSRUNGEF-JQVJEGKNSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD11

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	117554
0.1-0.2	93389
0.2-0.3	780
0.3-0.4	10
0.4-0.5	5
0.5-0.6	1
0.6-0.7	0
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
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
Intermediate Similarity	0.7073	NPC190742
Remote Similarity	0.5366	NPC323947

Drug Structure

NPD11 OpenBabel08201723022D 47 44 0 0 1 0 0 0 0 0999 V2000 7.4282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6962 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8923 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4904 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3564 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.2224 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3564 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3564 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2224 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0885 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.8923 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6155 -0.8768 0.0000 Ca 0 2 0 0 0 15 0 0 0 0 0 0 3.0981 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3564 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 19 1 0 0 0 0 5 4 1 1 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 1 0 0 0 8 9 1 0 0 0 0 8 15 1 1 0 0 0 9 10 1 6 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 12 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 20 30 1 0 0 0 0 21 30 1 0 0 0 0 22 25 1 0 0 0 0 22 30 1 0 0 0 0 23 38 1 0 0 0 0 24 23 1 6 0 0 0 24 26 1 0 0 0 0 24 31 1 0 0 0 0 25 32 2 0 0 0 0 25 38 1 0 0 0 0 26 27 1 0 0 0 0 26 33 1 6 0 0 0 27 28 1 0 0 0 0 27 34 1 6 0 0 0 28 29 1 1 0 0 0 28 35 1 0 0 0 0 29 36 2 0 0 0 0 29 37 1 0 0 0 0 31 44 1 0 0 0 0 33 45 1 0 0 0 0 34 46 1 0 0 0 0 35 47 1 0 0 0 0 M CHG 3 18 -1 37 -1 39 2 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	280.1
ALogP	-3.1306
MLogP	1.57
XLogP	-3.955
HDA	9
HBD	4
Rotatable Bonds	16
TPSA	150.59
RO5 Violation	0