NPASS drugs

Drug Information

Drug ID:	NPD9573
Drug Name:	5-Fluoro-2-deoxycytidine
Molecular Formula:	C9H12FN3O4
Canonical SMILES:	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=N)nc1O
Standard InCHI:	InChI=1S/C9H12FN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1
Standard InCHIKey:	IDYKCXHJJGMAEV-RRKCRQDMSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9573

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	48
0.1-0.2	10950
0.2-0.3	16996
0.3-0.4	2392
0.4-0.5	414
0.5-0.6	51
0.6-0.7	19
0.7-0.8	9
0.8-0.85	7
0.85-0.9	3
0.9-0.95	1
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
High Similarity	0.9241	NPC229249
High Similarity	0.8902	NPC62927
High Similarity	0.8902	NPC190334
High Similarity	0.8795	NPC328806
Intermediate Similarity	0.8295	NPC329384
Intermediate Similarity	0.8202	NPC226769
Intermediate Similarity	0.8202	NPC280946
Intermediate Similarity	0.8202	NPC6166
Intermediate Similarity	0.8111	NPC120887
Intermediate Similarity	0.8111	NPC90240
Intermediate Similarity	0.8022	NPC328779
Intermediate Similarity	0.7849	NPC328914
Intermediate Similarity	0.7531	NPC315806
Intermediate Similarity	0.7356	NPC106780
Intermediate Similarity	0.7273	NPC71339
Intermediate Similarity	0.7273	NPC112842
Intermediate Similarity	0.7111	NPC43246
Intermediate Similarity	0.7111	NPC89051
Intermediate Similarity	0.7033	NPC210456
Intermediate Similarity	0.7033	NPC163352
Remote Similarity	0.6882	NPC171116
Remote Similarity	0.6882	NPC315063
Remote Similarity	0.6809	NPC324390
Remote Similarity	0.6737	NPC327344
Remote Similarity	0.6737	NPC322594
Remote Similarity	0.6737	NPC320249
Remote Similarity	0.6667	NPC329077
Remote Similarity	0.6598	NPC17892
Remote Similarity	0.6598	NPC324516
Remote Similarity	0.6598	NPC36985
Remote Similarity	0.6598	NPC318166
Remote Similarity	0.6591	NPC325902
Remote Similarity	0.6552	NPC469972
Remote Similarity	0.6531	NPC73765
Remote Similarity	0.6531	NPC283698
Remote Similarity	0.6531	NPC317639
Remote Similarity	0.6455	NPC313813
Remote Similarity	0.6129	NPC319753
Remote Similarity	0.6105	NPC325723
Remote Similarity	0.5926	NPC329277
Remote Similarity	0.5887	NPC318142
Remote Similarity	0.5818	NPC149843
Remote Similarity	0.5818	NPC155087
Remote Similarity	0.5747	NPC316445
Remote Similarity	0.5679	NPC293551
Remote Similarity	0.563	NPC245534
Remote Similarity	0.5625	NPC242077

Drug Structure

NPD9573 OpenBabel08211713452D 21 22 0 0 1 0 0 0 0 0999 V2000 0.9706 1.4945 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 3.4432 0.7319 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 1.9487 1.7024 0.0000 C 0 0 1 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 0.8660 0.5000 0.0000 C 0 0 2 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 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 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 -0.8660 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 -2.5981 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0255 1.4364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 2.7205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 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 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 6 0 0 0 6 3 1 1 0 0 0 6 17 1 0 0 0 0 7 1 1 1 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 11 18 1 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	DIB009205
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	245.08
ALogP	-2.1491
MLogP	1.57
XLogP	0.111
HDA	7
HBD	4
Rotatable Bonds	6
TPSA	109.37
RO5 Violation	0