NPASS drugs

Drug Information

Drug ID:	NPD240
Drug Name:	Clevudine
Molecular Formula:	C10H13FN2O5
Canonical SMILES:	OC[C@@H]1O[C@@H]([C@@H]([C@H]1O)F)n1cc(C)c(nc1=O)O
Standard InCHI:	"InChI=1S/C10H13FN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17)/t5-,6+,7-,9-/m0/s1"
Standard InCHIKey:	GBBJCSTXCAQSSJ-XQXXSGGOSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD240

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	124801
0.1-0.2	85823
0.2-0.3	1072
0.3-0.4	31
0.4-0.5	7
0.5-0.6	3
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	0.6415	NPC163352
Remote Similarity	0.6415	NPC210456
Remote Similarity	0.6296	NPC71339
Remote Similarity	0.5614	NPC117529
Remote Similarity	0.5246	NPC171116
Remote Similarity	0.5161	NPC478793

Drug Structure

NPD240 OpenBabel08201723122D 21 22 0 0 1 0 0 0 0 0999 V2000 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4432 -0.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 -0.8364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9706 -1.4945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9487 -1.7024 0.0000 C 0 0 1 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 0.8660 -0.5000 0.0000 C 0 0 1 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 0.2274 -2.1637 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 -1.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 -2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -0.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6243 -2.4544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7677 -3.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 2 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 8 1 0 0 0 0 5 3 1 1 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 1 0 0 0 7 15 1 6 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 13 1 1 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001173
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	73115
ChEBI
CAS Number

Drug Properties

Molecular Weight	260.08
ALogP	-1.0534
MLogP	1.68
XLogP	-0.856
HDA	7
HBD	3
Rotatable Bonds	7
TPSA	102.59
RO5 Violation	0