NPASS drugs

Drug Information

Drug ID:	NPD1121
Drug Name:	Valacyclovir
Molecular Formula:	C13H20N6O4
Canonical SMILES:	CC([C@@H](C(=O)OCCOCn1cnc2c1[nH]c(=N)nc2O)N)C
Standard InCHI:	"InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1"
Standard InCHIKey:	HDOVUKNUBWVHOX-QMMMGPOBSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1121

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	136593
0.1-0.2	75046
0.2-0.3	69
0.3-0.4	17
0.4-0.5	13
0.5-0.6	1
0.6-0.7	1
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	0.661	NPC35410
Remote Similarity	0.5806	NPC327579

Drug Structure

NPD1121 OpenBabel08201723592D 28 29 0 0 1 0 0 0 0 0999 V2000 8.8610 3.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5009 5.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2793 3.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2574 3.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1919 4.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2137 4.0428 0.0000 C 0 0 1 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 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 6.5446 4.7859 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 6.9047 3.0917 0.0000 N 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 2.6831 -0.3090 0.0000 N 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 2.6831 1.3090 0.0000 N 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 6.8536 5.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9703 2.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5665 4.5780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9266 2.8838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5738 2.3486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 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 7 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 16 2 0 0 0 0 5 19 1 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 8 7 1 6 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 11 18 2 0 0 0 0 11 20 1 0 0 0 0 12 21 2 0 0 0 0 12 23 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 17 27 1 0 0 0 0 20 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000643
DrugBank	DB00577
ChEMBL	CHEMBL1349
IUPHAR/BPS	4824
PharmaGKB	PA451839
KEGG Drug	D00398
PubChem CID	60773
ChEBI	35854
CAS Number	124832-26-4

Drug Properties

Molecular Weight	324.15
ALogP	-1.2234
MLogP	1.79
XLogP	-0.204
HDA	10
HBD	4
Rotatable Bonds	12
TPSA	147.84
RO5 Violation	0