NPASS drugs

Drug Information

Drug ID:	NPD4091
Drug Name:	Levomefolate Calcium
Molecular Formula:	C20H25N7O6.Ca
Canonical SMILES:	[O-]C(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1C)c([O-])nc(=N)[nH]2.[Ca+2]
Standard InCHI:	"InChI=1S/C20H25N7O6.Ca/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29;/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31);/q;+2/p-2/t12-,13-;/m0./s1"
Standard InCHIKey:	VWBBRFHSPXRJQD-QNTKWALQSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4091

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	129851
0.1-0.2	81729
0.2-0.3	132
0.3-0.4	10
0.4-0.5	10
0.5-0.6	3
0.6-0.7	2
0.7-0.8	3
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	0.7011	NPC99201
Intermediate Similarity	0.7011	NPC269681
Intermediate Similarity	0.7011	NPC14849
Remote Similarity	0.6196	NPC611805
Remote Similarity	0.6022	NPC222510
Remote Similarity	0.5773	NPC86833
Remote Similarity	0.5354	NPC248862
Remote Similarity	0.5152	NPC493894

Drug Structure

NPD4091 OpenBabel08211704332D 40 41 0 0 1 0 0 0 0 0999 V2000 4.8301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0263 -6.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4282 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -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 0 0 0 0 0 0 0 0 0 0 10.0263 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -5.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.7583 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.1603 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0040 -3.0371 0.0000 Ca 0 2 0 0 0 15 0 0 0 0 0 0 0.5000 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -6.5000 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 10.8923 -9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 4 1 0 0 0 0 2 10 2 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 14 1 0 0 0 0 8 22 1 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 10 17 1 0 0 0 0 11 22 1 0 0 0 0 12 8 1 6 0 0 0 12 27 1 0 0 0 0 13 6 1 6 0 0 0 13 19 1 0 0 0 0 13 24 1 0 0 0 0 14 28 2 0 0 0 0 14 29 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 16 23 1 0 0 0 0 16 25 1 0 0 0 0 17 24 1 0 0 0 0 17 30 2 0 0 0 0 18 26 2 0 0 0 0 18 31 1 0 0 0 0 19 32 2 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 20 26 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 25 39 1 0 0 0 0 33 40 1 0 0 0 0 M CHG 3 29 -1 31 -1 34 2 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	457.17
ALogP	-4.2885
MLogP	2.23
XLogP	0.648
HDA	13
HBD	6
Rotatable Bonds	14
TPSA	205.13
RO5 Violation	2