NPASS drugs

Drug Information

Drug ID:	NPD1153
Drug Name:
Molecular Formula:	C13H26O6P2
Canonical SMILES:	C/C(=CCCCC(P(=O)(O)O)P(=O)(O)O)/CCC=C(C)C
Standard InCHI:	InChI=1S/C13H26O6P2/c1-11(2)7-6-9-12(3)8-4-5-10-13(20(14,15)16)21(17,18)19/h7-8,13H,4-6,9-10H2,1-3H3,(H2,14,15,16)(H2,17,18,19)/b12-8+
Standard InCHIKey:	ISMDHWZGHKZNRH-XYOKQWHBSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1153

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	87
0.1-0.2	13358
0.2-0.3	12731
0.3-0.4	3972
0.4-0.5	629
0.5-0.6	100
0.6-0.7	11
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
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

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7955	NPC221379
Intermediate Similarity	0.7609	NPC318549
Remote Similarity	0.641	NPC138113
Remote Similarity	0.641	NPC115959
Remote Similarity	0.641	NPC123965
Remote Similarity	0.625	NPC60288
Remote Similarity	0.6136	NPC315093
Remote Similarity	0.6136	NPC314888
Remote Similarity	0.6098	NPC471327
Remote Similarity	0.6098	NPC66577
Remote Similarity	0.6098	NPC206088
Remote Similarity	0.6098	NPC100879
Remote Similarity	0.6098	NPC3649
Remote Similarity	0.5952	NPC213749
Remote Similarity	0.5932	NPC149682
Remote Similarity	0.5909	NPC314319
Remote Similarity	0.587	NPC255042
Remote Similarity	0.587	NPC103213
Remote Similarity	0.587	NPC182840
Remote Similarity	0.587	NPC29091
Remote Similarity	0.5814	NPC99088
Remote Similarity	0.5814	NPC305759
Remote Similarity	0.5814	NPC173592
Remote Similarity	0.58	NPC160628
Remote Similarity	0.5778	NPC185839
Remote Similarity	0.575	NPC138325
Remote Similarity	0.575	NPC288991
Remote Similarity	0.575	NPC262789
Remote Similarity	0.575	NPC64176
Remote Similarity	0.5714	NPC116934
Remote Similarity	0.5652	NPC180840
Remote Similarity	0.5625	NPC469713
Remote Similarity	0.5625	NPC269823
Remote Similarity	0.5625	NPC188596
Remote Similarity	0.561	NPC34671
Remote Similarity	0.56	NPC6963
Remote Similarity	0.56	NPC304079

Drug Structure

NPD1153 OpenBabel08201723592D 25 24 0 0 0 0 0 0 0 0999 V2000 -6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 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 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 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 -6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -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 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 1.3660 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 2.3660 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 0.8660 1.5000 0.0000 P 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 0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 15 20 1 0 0 0 0 15 23 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 18 25 1 0 0 0 0 19 21 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC012494
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10382597
ChEBI
CAS Number

Drug Properties

Molecular Weight	340.12
ALogP	0.9722
MLogP	2.01
XLogP	1.202
HDA	6
HBD	4
Rotatable Bonds	16
TPSA	134.68
RO5 Violation	0