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 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	33
0.1-0.2	499
0.2-0.3	15307
0.3-0.4	11253
0.4-0.5	3210
0.5-0.6	482
0.6-0.7	87
0.7-0.8	17
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	1

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	1.0	NPC324638
High Similarity	0.8923	NPC55068
Intermediate Similarity	0.7722	NPC82799
Intermediate Similarity	0.75	NPC113224
Intermediate Similarity	0.7432	NPC127145
Intermediate Similarity	0.7432	NPC475930
Intermediate Similarity	0.7429	NPC47333
Intermediate Similarity	0.7333	NPC474674
Intermediate Similarity	0.72	NPC474675
Intermediate Similarity	0.72	NPC137620

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

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