NPASS drugs

Drug Information

Drug ID:	NPD3028
Drug Name:	Diethylstilbestrol Diphosphate
Molecular Formula:	C18H22O8P2
Canonical SMILES:	CC/C(=C(c1ccc(cc1)OP(=O)(O)O)/CC)/c1ccc(cc1)OP(=O)(O)O
Standard InCHI:	"InChI=1S/C18H22O8P2/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24/h5-12H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24)/b18-17+"
Standard InCHIKey:	NLORYLAYLIXTID-ISLYRVAYSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3028

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	105713
0.1-0.2	101212
0.2-0.3	4727
0.3-0.4	83
0.4-0.5	3
0.5-0.6	2
0.6-0.7	0
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	0.5588	NPC25978
Remote Similarity	0.5588	NPC497830

Drug Structure

NPD3028 OpenBabel08211702562D 32 33 0 0 0 0 0 0 0 0999 V2000 3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 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 2.5000 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 0 0 0 0 0 0 0 0 0 0 4.5000 6.0622 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 2.5000 2.5981 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 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 6.0622 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 4.0000 3.4641 0.0000 C 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 7.0000 5.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 6.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 7.9282 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 6.0000 6.9282 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 7.0000 6.9282 0.0000 P 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 7.8660 5.4282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 6.0622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 9 1 0 0 0 0 5 13 2 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 14 2 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 19 27 1 0 0 0 0 19 29 1 0 0 0 0 20 27 1 0 0 0 0 20 30 1 0 0 0 0 21 27 2 0 0 0 0 22 28 1 0 0 0 0 22 31 1 0 0 0 0 23 28 1 0 0 0 0 23 32 1 0 0 0 0 24 28 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001648
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3032325
ChEBI
CAS Number

Drug Properties

Molecular Weight	428.08
ALogP	-0.1018
MLogP	2.34
XLogP	3.204
HDA	6
HBD	4
Rotatable Bonds	14
TPSA	153.14
RO5 Violation	0