NPASS drugs

Drug Information

Drug ID:	NPD755
Drug Name:	Netivudine
Molecular Formula:	C12H14N2O6
Canonical SMILES:	OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1cc(C#CC)c(nc1=O)O
Standard InCHI:	InChI=1S/C12H14N2O6/c1-2-3-6-4-14(12(19)13-10(6)18)11-9(17)8(16)7(5-15)20-11/h4,7-9,11,15-17H,5H2,1H3,(H,13,18,19)/t7-,8-,9+,11-/m1/s1
Standard InCHIKey:	QLOCVMVCRJOTTM-SDNRWEOFSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD755

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	50
0.1-0.2	3695
0.2-0.3	20935
0.3-0.4	5360
0.4-0.5	714
0.5-0.6	89
0.6-0.7	17
0.7-0.8	15
0.8-0.85	8
0.85-0.9	3
0.9-0.95	2
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

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9518	NPC163352
High Similarity	0.9518	NPC210456
High Similarity	0.9157	NPC71339
High Similarity	0.9157	NPC112842
High Similarity	0.8721	NPC43246
High Similarity	0.8721	NPC89051
High Similarity	0.8636	NPC171116
Intermediate Similarity	0.8444	NPC327344
Intermediate Similarity	0.8372	NPC106780
Intermediate Similarity	0.8261	NPC324516
Intermediate Similarity	0.8261	NPC318166
Intermediate Similarity	0.8095	NPC329077
Intermediate Similarity	0.8065	NPC17892
Intermediate Similarity	0.8065	NPC36985
Intermediate Similarity	0.8022	NPC315063
Intermediate Similarity	0.7979	NPC73765
Intermediate Similarity	0.7979	NPC317639
Intermediate Similarity	0.7979	NPC283698
Intermediate Similarity	0.7791	NPC325902
Intermediate Similarity	0.7742	NPC324390
Intermediate Similarity	0.7717	NPC328806
Intermediate Similarity	0.766	NPC320249
Intermediate Similarity	0.766	NPC322594
Intermediate Similarity	0.7212	NPC329277
Intermediate Similarity	0.7204	NPC325723
Intermediate Similarity	0.7075	NPC149843
Intermediate Similarity	0.7075	NPC155087
Intermediate Similarity	0.7065	NPC319753
Intermediate Similarity	0.7053	NPC190334
Intermediate Similarity	0.7053	NPC62927
Remote Similarity	0.6818	NPC478024
Remote Similarity	0.6742	NPC315806
Remote Similarity	0.6737	NPC229249
Remote Similarity	0.6569	NPC6166
Remote Similarity	0.6569	NPC226769
Remote Similarity	0.6569	NPC280946
Remote Similarity	0.6525	NPC325750
Remote Similarity	0.6505	NPC120887
Remote Similarity	0.6505	NPC90240
Remote Similarity	0.6476	NPC328914
Remote Similarity	0.6442	NPC328779
Remote Similarity	0.6417	NPC315058
Remote Similarity	0.64	NPC109188
Remote Similarity	0.626	NPC313962
Remote Similarity	0.6198	NPC284651
Remote Similarity	0.6154	NPC329384
Remote Similarity	0.6022	NPC126186
Remote Similarity	0.5895	NPC470782
Remote Similarity	0.5765	NPC293551
Remote Similarity	0.5758	NPC470783
Remote Similarity	0.5714	NPC316123

Drug Structure

NPD755 OpenBabel08201723412D 24 25 0 0 1 0 0 0 0 0999 V2000 -4.3301 -1.5000 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 -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 2 0 0 0 0 0 0 0 0 0 1.9487 -1.7024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9706 -1.4945 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 2 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 -0.8660 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 0.2274 -2.1637 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 0.4353 -3.1418 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 2 1 0 0 0 0 2 3 3 0 0 0 0 3 6 1 0 0 0 0 4 6 2 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 7 5 1 6 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 1 0 0 0 9 11 1 0 0 0 0 9 17 1 6 0 0 0 10 13 2 0 0 0 0 10 18 1 0 0 0 0 11 14 1 6 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014777
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	282.09
ALogP	-1.403
MLogP	1.9
XLogP	-0.767
HDA	8
HBD	4
Rotatable Bonds	6
TPSA	122.82
RO5 Violation	0