NPASS drugs

Drug Information

Drug ID:	NPD3210
Drug Name:
Molecular Formula:	C18H37NO2
Canonical SMILES:	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O
Standard InCHI:	"InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1"
Standard InCHIKey:	WWUZIQQURGPMPG-KRWOKUGFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3210

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	125117
0.1-0.2	78236
0.2-0.3	6411
0.3-0.4	1715
0.4-0.5	205
0.5-0.6	34
0.6-0.7	3
0.7-0.8	1
0.8-0.85	0
0.85-0.9	1
0.9-0.95	1
0.95-1	5

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	NPC55068
High Similarity	1.0	NPC318699
High Similarity	1.0	NPC63803
High Similarity	1.0	NPC317897
High Similarity	1.0	NPC608196
High Similarity	0.931	NPC81213
High Similarity	0.8966	NPC324969
Intermediate Similarity	0.7586	NPC563674
Remote Similarity	0.6389	NPC317335
Remote Similarity	0.6364	NPC47333
Remote Similarity	0.625	NPC572043
Remote Similarity	0.5938	NPC495052
Remote Similarity	0.5882	NPC500199
Remote Similarity	0.5862	NPC185613
Remote Similarity	0.5862	NPC87511
Remote Similarity	0.5862	NPC510086
Remote Similarity	0.5333	NPC63827
Remote Similarity	0.5333	NPC125886
Remote Similarity	0.5333	NPC182463
Remote Similarity	0.5333	NPC70186
Remote Similarity	0.5333	NPC311818
Remote Similarity	0.5333	NPC130051
Remote Similarity	0.5333	NPC120775
Remote Similarity	0.5333	NPC285554
Remote Similarity	0.5333	NPC490205
Remote Similarity	0.5333	NPC492069
Remote Similarity	0.5333	NPC558041
Remote Similarity	0.5333	NPC571457
Remote Similarity	0.5333	NPC593990
Remote Similarity	0.5312	NPC502191
Remote Similarity	0.5294	NPC89176
Remote Similarity	0.5294	NPC545595
Remote Similarity	0.5294	NPC574359
Remote Similarity	0.5294	NPC575241
Remote Similarity	0.5238	NPC327120
Remote Similarity	0.5238	NPC324638
Remote Similarity	0.5238	NPC607630
Remote Similarity	0.5152	NPC471274
Remote Similarity	0.5152	NPC474879
Remote Similarity	0.5152	NPC249670
Remote Similarity	0.5152	NPC474645
Remote Similarity	0.5152	NPC541171
Remote Similarity	0.5152	NPC573021
Remote Similarity	0.5152	NPC602808
Remote Similarity	0.5143	NPC603231

Drug Structure

NPD3210 OpenBabel08211702562D 25 24 0 0 1 0 0 0 0 0999 V2000 12.9904 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 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 20 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 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001357
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5280335
ChEBI
CAS Number

Drug Properties

Molecular Weight	299.28
ALogP	-4.153
MLogP	3.11
XLogP	6.018
HDA	3
HBD	3
Rotatable Bonds	19
TPSA	66.48
RO5 Violation	2