NPASS drugs

Drug Information

Drug ID:	NPD3212
Drug Name:
Molecular Formula:	C18H38NO5P
Canonical SMILES:	CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O
Standard InCHI:	"InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1"
Standard InCHIKey:	DUYSYHSSBDVJSM-KRWOKUGFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3212

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	50801
0.1-0.2	147793
0.2-0.3	10934
0.3-0.4	2142
0.4-0.5	56
0.5-0.6	7
0.6-0.7	3
0.7-0.8	0
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	NPC327120
High Similarity	1.0	NPC324638
High Similarity	1.0	NPC607630
Remote Similarity	0.619	NPC319131
Remote Similarity	0.619	NPC325045
Remote Similarity	0.619	NPC607986
Remote Similarity	0.5641	NPC563674
Remote Similarity	0.5238	NPC55068
Remote Similarity	0.5238	NPC318699
Remote Similarity	0.5238	NPC63803
Remote Similarity	0.5238	NPC317897
Remote Similarity	0.5238	NPC608196
Remote Similarity	0.5102	NPC319465

Drug Structure

NPD3212 OpenBabel08211702562D 30 29 0 0 1 0 0 0 0 0999 V2000 11.5000 -9.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 -8.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 24 1 0 0 0 0 17 16 1 1 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 15 1 1 0 0 0 18 20 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 25 1 0 0 0 0 21 29 1 0 0 0 0 22 25 1 0 0 0 0 22 30 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC010688
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5283560
ChEBI
CAS Number

Drug Properties

Molecular Weight	379.25
ALogP	-4.0888
MLogP	2.67
XLogP	4.789
HDA	6
HBD	4
Rotatable Bonds	22
TPSA	122.82
RO5 Violation	1