NPASS drugs

Drug Information

Drug ID:	NPD9661
Drug Name:	Pantothenic Acid
Molecular Formula:	C9H17NO5
Canonical SMILES:	OCC([C@H](C(=NCCC(=O)O)O)O)(C)C
Standard InCHI:	InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
Standard InCHIKey:	GHOKWGTUZJEAQD-ZETCQYMHSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9661

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	72
0.1-0.2	9401
0.2-0.3	11790
0.3-0.4	8484
0.4-0.5	978
0.5-0.6	140
0.6-0.7	22
0.7-0.8	0
0.8-0.85	0
0.85-0.9	2
0.9-0.95	0
0.95-1	1

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	1.0	NPC328447
High Similarity	0.8679	NPC321394
High Similarity	0.8679	NPC326283
Remote Similarity	0.6719	NPC473599
Remote Similarity	0.6714	NPC476285
Remote Similarity	0.6714	NPC476291
Remote Similarity	0.6571	NPC193280
Remote Similarity	0.6571	NPC314273
Remote Similarity	0.6494	NPC314466
Remote Similarity	0.6351	NPC472595
Remote Similarity	0.6329	NPC477730
Remote Similarity	0.6301	NPC141325
Remote Similarity	0.6267	NPC476130
Remote Similarity	0.6267	NPC476324
Remote Similarity	0.6216	NPC476248
Remote Similarity	0.6216	NPC138435
Remote Similarity	0.6197	NPC195165
Remote Similarity	0.6184	NPC472594
Remote Similarity	0.6176	NPC145627
Remote Similarity	0.6167	NPC227850
Remote Similarity	0.6119	NPC471129
Remote Similarity	0.6081	NPC474403
Remote Similarity	0.6027	NPC478256
Remote Similarity	0.6026	NPC473984
Remote Similarity	0.6024	NPC477728
Remote Similarity	0.5968	NPC224624
Remote Similarity	0.5946	NPC477200
Remote Similarity	0.5938	NPC316889
Remote Similarity	0.5938	NPC321118
Remote Similarity	0.5893	NPC327250
Remote Similarity	0.589	NPC474298
Remote Similarity	0.589	NPC475808
Remote Similarity	0.589	NPC473985
Remote Similarity	0.589	NPC28348
Remote Similarity	0.589	NPC474299
Remote Similarity	0.5846	NPC327831
Remote Similarity	0.5789	NPC43219
Remote Similarity	0.5781	NPC329495
Remote Similarity	0.5775	NPC41429
Remote Similarity	0.5775	NPC128559
Remote Similarity	0.5714	NPC327252
Remote Similarity	0.5714	NPC105297
Remote Similarity	0.5714	NPC86064
Remote Similarity	0.5696	NPC316242
Remote Similarity	0.5694	NPC470108
Remote Similarity	0.5676	NPC472579
Remote Similarity	0.5663	NPC145748
Remote Similarity	0.5663	NPC95478
Remote Similarity	0.5663	NPC155670
Remote Similarity	0.5634	NPC145658
Remote Similarity	0.5625	NPC478017
Remote Similarity	0.5625	NPC322946
Remote Similarity	0.5625	NPC315131
Remote Similarity	0.5625	NPC315535
Remote Similarity	0.5616	NPC470109
Remote Similarity	0.5614	NPC316217
Remote Similarity	0.5614	NPC222792
Remote Similarity	0.561	NPC246005

Drug Structure

External Identifiers

TTD	DIB001154
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6613
ChEBI
CAS Number

Drug Properties

Molecular Weight	219.11
ALogP	-0.6511
MLogP	1.79
XLogP	-0.925
HDA	6
HBD	4
Rotatable Bonds	12
TPSA	110.35
RO5 Violation	0