NPASS drugs

Drug Information

Drug ID:	NPD3732
Drug Name:	Ethanolamine Oleate
Molecular Formula:	C19H37NO3
Canonical SMILES:	CCCCCCCC/C=CCCCCCCC(C(=O)O)(CO)N
Standard InCHI:	"InChI=1S/C19H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(20,17-21)18(22)23/h9-10,21H,2-8,11-17,20H2,1H3,(H,22,23)/b10-9-"
Standard InCHIKey:	QWQYWQZQSZRDQI-KTKRTIGZSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3732

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	104429
0.1-0.2	95416
0.2-0.3	9457
0.3-0.4	1919
0.4-0.5	506
0.5-0.6	9
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	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
Remote Similarity	0.6222	NPC519376
Remote Similarity	0.6222	NPC556381
Remote Similarity	0.6222	NPC592414
Remote Similarity	0.5957	NPC258824
Remote Similarity	0.587	NPC497780
Remote Similarity	0.587	NPC520323
Remote Similarity	0.5625	NPC521758
Remote Similarity	0.5625	NPC578904
Remote Similarity	0.54	NPC580373
Remote Similarity	0.5385	NPC243183
Remote Similarity	0.5385	NPC254107
Remote Similarity	0.5385	NPC4517

Drug Structure

NPD3732 OpenBabel08211703112D 27 26 0 0 1 0 0 0 0 0999 V2000 10.3923 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1340 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 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 -0.6340 1.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 3.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.6340 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 2 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 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 23 27 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	327.28
ALogP	-3.3174
MLogP	3.11
XLogP	3.962
HDA	4
HBD	3
Rotatable Bonds	20
TPSA	83.55
RO5 Violation	1