NPASS drugs

Drug Information

Drug ID:	NPD6949
Drug Name:
Molecular Formula:	C27H56NO4P
Canonical SMILES:	CCCCCCCCC=CCCCCCCCCCCCCOP(=O)(OCC[N+](C)(C)C)O
Standard InCHI:	InChI=1S/C27H56NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-31-33(29,30)32-27-25-28(2,3)4/h12-13H,5-11,14-27H2,1-4H3/p+1
Standard InCHIKey:	KCRSJPCXPQESIU-UHFFFAOYSA-O
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6949

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	36
0.1-0.2	731
0.2-0.3	17238
0.3-0.4	9932
0.4-0.5	2577
0.5-0.6	336
0.6-0.7	25
0.7-0.8	12
0.8-0.85	2
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8507	NPC305223
Intermediate Similarity	0.806	NPC475930
Intermediate Similarity	0.806	NPC127145
Intermediate Similarity	0.7941	NPC474674
Intermediate Similarity	0.7794	NPC474675
Intermediate Similarity	0.7794	NPC137620
Intermediate Similarity	0.7778	NPC325936
Intermediate Similarity	0.76	NPC82799
Intermediate Similarity	0.7403	NPC178758
Intermediate Similarity	0.7403	NPC196102

Showing 1 to 10 of 93 entries

Previous1 2 3 4 5…10Next

Drug Structure

NPD6949 OpenBabel08211710072D 34 33 0 0 0 0 0 0 0 0999 V2000 -17.0000 -11.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5000 -12.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5000 -12.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0000 -11.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0000 -11.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5000 -10.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5000 -10.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 -9.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0000 -9.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 -9.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5000 -9.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -8.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0000 -8.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -7.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5000 -7.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -6.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0000 -6.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -4.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -4.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -3.8660 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 0.0000 -0.0000 0.0000 N 0 3 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 0.5000 -2.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -3.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.5000 -2.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 28 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 2 3 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 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 29 33 2 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 31 33 1 0 0 0 0 32 33 1 0 0 0 0 M CHG 1 28 1 M END $$$$

External Identifiers

TTD	DIB009641
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	132550
ChEBI
CAS Number

Drug Properties

Molecular Weight	490.40
ALogP	-4.9273
MLogP	3.77
XLogP	9.529
HDA	4
HBD	1
Rotatable Bonds	30
TPSA	65.57
RO5 Violation	2