NPASS drugs

Drug Information

Drug ID:	NPD77
Drug Name:	Divalproex Sodium
Molecular Formula:	2C8H16O2.Na
Canonical SMILES:	CCCC(C(=O)O)CCC.CCCC(C(=O)[O-])CCC.[Na+]
Standard InCHI:	"InChI=1S/2C8H16O2.Na/c21-3-5-7(6-4-2)8(9)10;/h27H,3-6H2,1-2H3,(H,9,10);/q;;+1/p-1"
Standard InCHIKey:	MSRILKIQRXUYCT-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD77

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	168170
0.1-0.2	39632
0.2-0.3	3630
0.3-0.4	275
0.4-0.5	27
0.5-0.6	4
0.6-0.7	0
0.7-0.8	2
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
Intermediate Similarity	0.7273	NPC3531
Intermediate Similarity	0.7273	NPC611608
Remote Similarity	0.5417	NPC227863
Remote Similarity	0.52	NPC209943
Remote Similarity	0.5185	NPC325452
Remote Similarity	0.5185	NPC604864

Drug Structure

NPD77 OpenBabel08201723032D 22 19 0 0 0 0 0 0 0 0999 V2000 0.5000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.8301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1512 -1.3818 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 4.9641 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 22 1 0 0 0 0 M CHG 2 10 -1 21 1 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	144.12
ALogP	-0.3467
MLogP	2.12
XLogP	2.742
HDA	2
HBD	1
Rotatable Bonds	8
TPSA	37.3
RO5 Violation	0