NPASS drugs

Drug Information

Drug ID:	NPD9008
Drug Name:	Calcium Lactate Gluconate
Molecular Formula:	C6H12O7.C3H6O3.Ca
Canonical SMILES:	[O-]C(=O)C(O)C.OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O.[Ca+2]
Standard InCHI:	"InChI=1S/C6H12O7.C3H6O3.Ca/c7-1-2(8)3(9)4(10)5(11)6(12)13;1-2(4)3(5)6;/h2-5,7-11H,1H2,(H,12,13);2,4H,1H3,(H,5,6);/q;;+2/p-2/t2-,3-,4+,5-;;/m1../s1"
Standard InCHIKey:	PWKNEBQRTUXXLT-ZBHRUSISSA-L
Max Developmental Stage:	Pre-clinical
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9008

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	129698
0.1-0.2	79959
0.2-0.3	1927
0.3-0.4	124
0.4-0.5	18
0.5-0.6	10
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	3
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	0.913	NPC319863
High Similarity	0.913	NPC73584
High Similarity	0.913	NPC304431
Remote Similarity	0.68	NPC322167
Remote Similarity	0.5833	NPC231722
Remote Similarity	0.5833	NPC22339
Remote Similarity	0.56	NPC322601
Remote Similarity	0.5517	NPC326369
Remote Similarity	0.5172	NPC304434
Remote Similarity	0.5172	NPC317790
Remote Similarity	0.5172	NPC277878
Remote Similarity	0.5172	NPC246117
Remote Similarity	0.5172	NPC601874
Remote Similarity	0.5172	NPC607575

Drug Structure

NPD9008 OpenBabel08211713152D 26 23 0 0 1 0 0 0 0 0999 V2000 3.0981 -4.0000 0.0000 C 0 0 0 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 2.2321 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 C 0 0 2 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 3.0981 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.4282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.2942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.4674 -1.8285 0.0000 Ca 0 2 0 0 0 15 0 0 0 0 0 0 3.9641 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -2.0000 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 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 26 1 0 0 0 0 M CHG 3 13 -1 19 -1 20 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