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 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	42
0.1-0.2	2359
0.2-0.3	21236
0.3-0.4	6418
0.4-0.5	735
0.5-0.6	55
0.6-0.7	20
0.7-0.8	12
0.8-0.85	4
0.85-0.9	4
0.9-0.95	3
0.95-1	2

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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9747	NPC112842
High Similarity	0.9747	NPC71339
High Similarity	0.939	NPC210456
High Similarity	0.939	NPC163352
High Similarity	0.9167	NPC171116
High Similarity	0.8953	NPC327344
High Similarity	0.875	NPC324516
High Similarity	0.875	NPC318166
High Similarity	0.8675	NPC106780
Intermediate Similarity	0.8372	NPC43246

Showing 1 to 10 of 48 entries

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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